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/hsa-miR-9-5p-13733f8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-9-5p-13733f8f/inputs/seq.fa: 1 curr_seq: _UCUUUGGUUAUCUAGCUGUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCUUUGGUUAUCUAGCUGUAUGA 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((......)))......_ nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/hsa-miR-9-5p-13733f8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-9-5p-13733f8f/inputs/seq.fa: 1 curr_seq: _UCUUUGGUUAUCUAGCUGUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCUUUGGUUAUCUAGCUGUAUGA 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((......)))......_ nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/hsa-miR-9-5p-13733f8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-9-5p-13733f8f/inputs/seq.fa: 1 curr_seq: _UCUUUGGUUAUCUAGCUGUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCUUUGGUUAUCUAGCUGUAUGA 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((......)))......_ nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/hsa-miR-9-5p-13733f8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-9-5p-13733f8f/inputs/seq.fa: 1 curr_seq: _UCUUUGGUUAUCUAGCUGUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCUUUGGUUAUCUAGCUGUAUGA 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((......)))......_ nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/hsa-miR-9-5p-13733f8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-9-5p-13733f8f/inputs/seq.fa: 1 curr_seq: _UCUUUGGUUAUCUAGCUGUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCUUUGGUUAUCUAGCUGUAUGA 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((......)))......_ nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/hsa-miR-9-5p-13733f8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-9-5p-13733f8f/inputs/seq.fa: 1 curr_seq: _UCUUUGGUUAUCUAGCUGUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCUUUGGUUAUCUAGCUGUAUGA 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((......)))......_ nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/hsa-miR-9-5p-13733f8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-9-5p-13733f8f/inputs/seq.fa: 1 curr_seq: _UCUUUGGUUAUCUAGCUGUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCUUUGGUUAUCUAGCUGUAUGA 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((......)))......_ nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/hsa-miR-9-5p-13733f8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-9-5p-13733f8f/inputs/seq.fa: 1 curr_seq: _UCUUUGGUUAUCUAGCUGUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCUUUGGUUAUCUAGCUGUAUGA 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((......)))......_ nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/hsa-miR-9-5p-13733f8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-9-5p-13733f8f/inputs/seq.fa: 1 curr_seq: _UCUUUGGUUAUCUAGCUGUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCUUUGGUUAUCUAGCUGUAUGA 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((......)))......_ nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/hsa-miR-9-5p-13733f8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hsa-miR-9-5p-13733f8f/inputs/seq.fa: 1 curr_seq: _UCUUUGGUUAUCUAGCUGUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCUUUGGUUAUCUAGCUGUAUGA 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((......)))......_ nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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: -4.919437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.919437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.146253 (E_RNA) where: Base-Base interactions energy: -0.579 where: short stacking energy: -0.579 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 81.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -4.919437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.919437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.146253 (E_RNA) where: Base-Base interactions energy: -0.579 where: short stacking energy: -0.579 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 81.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -4.919437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.919437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.146253 (E_RNA) where: Base-Base interactions energy: -0.579 where: short stacking energy: -0.579 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 81.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -4.919437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.919437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.146253 (E_RNA) where: Base-Base interactions energy: -0.579 where: short stacking energy: -0.579 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 81.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -4.919437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.919437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.146253 (E_RNA) where: Base-Base interactions energy: -0.579 where: short stacking energy: -0.579 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 81.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -4.919437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.919437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.146253 (E_RNA) where: Base-Base interactions energy: -0.579 where: short stacking energy: -0.579 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 81.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -4.919437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.919437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.146253 (E_RNA) where: Base-Base interactions energy: -0.579 where: short stacking energy: -0.579 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 81.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -4.919437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.919437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.146253 (E_RNA) where: Base-Base interactions energy: -0.579 where: short stacking energy: -0.579 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 81.227 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -4.919437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.919437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.146253 (E_RNA) where: Base-Base interactions energy: -0.579 where: short stacking energy: -0.579 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 81.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -4.919437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.919437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.146253 (E_RNA) where: Base-Base interactions energy: -0.579 where: short stacking energy: -0.579 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 81.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -177.586188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.586188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.680450 (E_RNA) where: Base-Base interactions energy: -100.664 where: short stacking energy: -49.384 Base-Backbone interact. energy: -0.135 local terms energy: -76.881193 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -187.374646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.374646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.727760 (E_RNA) where: Base-Base interactions energy: -111.293 where: short stacking energy: -56.648 Base-Backbone interact. energy: -0.016 local terms energy: -76.418485 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -11.068 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -137.142887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.142887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.214031 (E_RNA) where: Base-Base interactions energy: -67.066 where: short stacking energy: -36.010 Base-Backbone interact. energy: -0.006 local terms energy: -71.141835 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -10.021 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -124.512963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.512963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.599077 (E_RNA) where: Base-Base interactions energy: -65.181 where: short stacking energy: -45.539 Base-Backbone interact. energy: 1.882 local terms energy: -63.300019 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -8.270 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -154.655458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.655458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.687576 (E_RNA) where: Base-Base interactions energy: -91.736 where: short stacking energy: -48.619 Base-Backbone interact. energy: -0.251 local terms energy: -62.700793 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -126.746660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.746660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.170178 (E_RNA) where: Base-Base interactions energy: -70.274 where: short stacking energy: -36.838 Base-Backbone interact. energy: -0.646 local terms energy: -58.250065 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -127.070968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.070968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.908236 (E_RNA) where: Base-Base interactions energy: -73.400 where: short stacking energy: -33.996 Base-Backbone interact. energy: -0.997 local terms energy: -57.510812 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 4.837 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -155.531526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.531526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.656683 (E_RNA) where: Base-Base interactions energy: -92.452 where: short stacking energy: -44.809 Base-Backbone interact. energy: 0.277 local terms energy: -63.481775 where: bonds (distance) C4'-P energy: -9.431 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -89.993748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.993748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.647107 (E_RNA) where: Base-Base interactions energy: -33.965 where: short stacking energy: -15.002 Base-Backbone interact. energy: -1.063 local terms energy: -60.619410 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -2.925 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -122.221920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.221920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.251142 (E_RNA) where: Base-Base interactions energy: -73.130 where: short stacking energy: -33.698 Base-Backbone interact. energy: -0.028 local terms energy: -49.093857 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -190.841590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.841590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.868010 (E_RNA) where: Base-Base interactions energy: -112.745 where: short stacking energy: -58.310 Base-Backbone interact. energy: -1.127 local terms energy: -76.996390 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -12.893 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -236.124220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.124220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.153418 (E_RNA) where: Base-Base interactions energy: -154.651 where: short stacking energy: -63.147 Base-Backbone interact. energy: -1.186 local terms energy: -80.316854 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -149.535443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.535443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.592124 (E_RNA) where: Base-Base interactions energy: -89.315 where: short stacking energy: -43.664 Base-Backbone interact. energy: -0.075 local terms energy: -60.201658 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -192.831049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.831049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.862977 (E_RNA) where: Base-Base interactions energy: -114.226 where: short stacking energy: -48.884 Base-Backbone interact. energy: -0.698 local terms energy: -77.939177 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -124.473560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.473560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.560189 (E_RNA) where: Base-Base interactions energy: -69.954 where: short stacking energy: -27.055 Base-Backbone interact. energy: -0.317 local terms energy: -58.289567 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -1.519 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -167.621718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.621718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.690608 (E_RNA) where: Base-Base interactions energy: -94.703 where: short stacking energy: -43.548 Base-Backbone interact. energy: -0.164 local terms energy: -72.823548 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -199.682275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.682275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.703710 (E_RNA) where: Base-Base interactions energy: -127.930 where: short stacking energy: -62.648 Base-Backbone interact. energy: -0.680 local terms energy: -71.093050 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -97.860649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.860649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.106907 (E_RNA) where: Base-Base interactions energy: -52.566 where: short stacking energy: -33.498 Base-Backbone interact. energy: 0.443 local terms energy: -49.983118 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -5.144 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 4.246 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -129.568750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.568750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.580989 (E_RNA) where: Base-Base interactions energy: -72.656 where: short stacking energy: -29.611 Base-Backbone interact. energy: -0.443 local terms energy: -56.482419 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -3.949 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -139.622979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.622979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.642214 (E_RNA) where: Base-Base interactions energy: -83.114 where: short stacking energy: -39.136 Base-Backbone interact. energy: 1.086 local terms energy: -57.613983 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -259.299810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.299810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.307411 (E_RNA) where: Base-Base interactions energy: -172.760 where: short stacking energy: -80.608 Base-Backbone interact. energy: -0.035 local terms energy: -86.512632 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -189.752552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.752552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.908033 (E_RNA) where: Base-Base interactions energy: -118.919 where: short stacking energy: -55.658 Base-Backbone interact. energy: -0.609 local terms energy: -70.379582 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -13.656 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -229.710682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.710682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.723140 (E_RNA) where: Base-Base interactions energy: -146.327 where: short stacking energy: -64.513 Base-Backbone interact. energy: -0.224 local terms energy: -83.172058 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -180.373017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.373017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.751065 (E_RNA) where: Base-Base interactions energy: -106.438 where: short stacking energy: -58.960 Base-Backbone interact. energy: 0.351 local terms energy: -74.664871 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -15.593 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -173.929053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.929053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.933166 (E_RNA) where: Base-Base interactions energy: -107.111 where: short stacking energy: -52.951 Base-Backbone interact. energy: -0.807 local terms energy: -66.015928 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -117.810524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.810524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.273315 (E_RNA) where: Base-Base interactions energy: -63.810 where: short stacking energy: -27.138 Base-Backbone interact. energy: -0.452 local terms energy: -56.011517 where: bonds (distance) C4'-P energy: -7.591 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -3.084 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -128.081691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.081691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.081996 (E_RNA) where: Base-Base interactions energy: -73.945 where: short stacking energy: -35.130 Base-Backbone interact. energy: -0.202 local terms energy: -53.934579 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -8.094 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -158.529464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.529464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.682124 (E_RNA) where: Base-Base interactions energy: -95.240 where: short stacking energy: -38.558 Base-Backbone interact. energy: -0.085 local terms energy: -63.357274 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -9.072 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -145.480468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.480468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.514544 (E_RNA) where: Base-Base interactions energy: -84.722 where: short stacking energy: -33.260 Base-Backbone interact. energy: -1.038 local terms energy: -59.754396 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -125.964352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.964352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.964352 (E_RNA) where: Base-Base interactions energy: -65.064 where: short stacking energy: -25.019 Base-Backbone interact. energy: -0.006 local terms energy: -60.894250 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -5.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -257.016441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.016441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.016441 (E_RNA) where: Base-Base interactions energy: -168.304 where: short stacking energy: -77.088 Base-Backbone interact. energy: -0.318 local terms energy: -88.394485 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -252.409019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.409019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.409019 (E_RNA) where: Base-Base interactions energy: -167.332 where: short stacking energy: -74.640 Base-Backbone interact. energy: -0.410 local terms energy: -84.667320 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -185.098773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.098773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.132693 (E_RNA) where: Base-Base interactions energy: -108.549 where: short stacking energy: -57.423 Base-Backbone interact. energy: -0.003 local terms energy: -76.581411 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -184.247492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.247492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.406874 (E_RNA) where: Base-Base interactions energy: -110.403 where: short stacking energy: -52.910 Base-Backbone interact. energy: -0.012 local terms energy: -73.991829 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -17.581 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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -172.189348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.189348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.194648 (E_RNA) where: Base-Base interactions energy: -102.650 where: short stacking energy: -44.115 Base-Backbone interact. energy: -0.202 local terms energy: -69.342507 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -160.334326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.334326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.349309 (E_RNA) where: Base-Base interactions energy: -91.420 where: short stacking energy: -33.340 Base-Backbone interact. energy: -0.728 local terms energy: -68.201226 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -133.858875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.858875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.799117 (E_RNA) where: Base-Base interactions energy: -73.803 where: short stacking energy: -24.377 Base-Backbone interact. energy: -0.101 local terms energy: -61.895033 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -0.494 Dist. restrs. and SS energy: 1.940 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -168.472880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.472880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.531519 (E_RNA) where: Base-Base interactions energy: -104.789 where: short stacking energy: -45.526 Base-Backbone interact. energy: 0.840 local terms energy: -64.582232 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -143.783247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.783247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.809869 (E_RNA) where: Base-Base interactions energy: -85.623 where: short stacking energy: -39.645 Base-Backbone interact. energy: -0.251 local terms energy: -57.935503 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -141.409372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.409372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.409372 (E_RNA) where: Base-Base interactions energy: -87.458 where: short stacking energy: -38.195 Base-Backbone interact. energy: -0.318 local terms energy: -53.633207 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -4.975 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -257.104678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.104678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.104678 (E_RNA) where: Base-Base interactions energy: -171.199 where: short stacking energy: -70.620 Base-Backbone interact. energy: -0.002 local terms energy: -85.903488 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -261.487509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.487509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.528993 (E_RNA) where: Base-Base interactions energy: -173.360 where: short stacking energy: -78.108 Base-Backbone interact. energy: -0.003 local terms energy: -88.166889 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -199.495775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.495775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.495775 (E_RNA) where: Base-Base interactions energy: -125.757 where: short stacking energy: -59.442 Base-Backbone interact. energy: 1.059 local terms energy: -74.798101 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -167.498645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.498645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.498645 (E_RNA) where: Base-Base interactions energy: -101.396 where: short stacking energy: -43.269 Base-Backbone interact. energy: -0.192 local terms energy: -65.910061 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -164.481911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.481911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.619295 (E_RNA) where: Base-Base interactions energy: -94.586 where: short stacking energy: -40.201 Base-Backbone interact. energy: -0.355 local terms energy: -69.677922 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -5.795 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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -185.948352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.948352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.948352 (E_RNA) where: Base-Base interactions energy: -116.570 where: short stacking energy: -57.269 Base-Backbone interact. energy: -0.089 local terms energy: -69.289286 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -182.994527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.994527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.062991 (E_RNA) where: Base-Base interactions energy: -113.172 where: short stacking energy: -53.477 Base-Backbone interact. energy: -0.210 local terms energy: -69.680601 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -17.396 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -148.666526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.666526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.666526 (E_RNA) where: Base-Base interactions energy: -83.922 where: short stacking energy: -38.769 Base-Backbone interact. energy: -0.093 local terms energy: -64.651486 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -140.865569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.865569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.900682 (E_RNA) where: Base-Base interactions energy: -80.366 where: short stacking energy: -42.051 Base-Backbone interact. energy: -0.241 local terms energy: -60.293667 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -127.677311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.677311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.855408 (E_RNA) where: Base-Base interactions energy: -76.378 where: short stacking energy: -31.809 Base-Backbone interact. energy: -0.883 local terms energy: -50.594865 where: bonds (distance) C4'-P energy: -10.278 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -8.513 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -7.409 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -257.039165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.039165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.082145 (E_RNA) where: Base-Base interactions energy: -169.682 where: short stacking energy: -75.709 Base-Backbone interact. energy: -0.016 local terms energy: -87.384127 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -216.646992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.646992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.709016 (E_RNA) where: Base-Base interactions energy: -127.559 where: short stacking energy: -55.567 Base-Backbone interact. energy: -0.001 local terms energy: -89.149295 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -18.733 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -240.906413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.906413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.906413 (E_RNA) where: Base-Base interactions energy: -157.200 where: short stacking energy: -66.511 Base-Backbone interact. energy: -1.493 local terms energy: -82.213418 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -186.900622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.900622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.900622 (E_RNA) where: Base-Base interactions energy: -110.352 where: short stacking energy: -56.776 Base-Backbone interact. energy: -0.013 local terms energy: -76.535636 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -154.952850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.952850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.954480 (E_RNA) where: Base-Base interactions energy: -87.608 where: short stacking energy: -51.004 Base-Backbone interact. energy: -0.086 local terms energy: -67.260339 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -14.022 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -189.959529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.959529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.031396 (E_RNA) where: Base-Base interactions energy: -132.691 where: short stacking energy: -56.125 Base-Backbone interact. energy: -0.330 local terms energy: -57.010538 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -9.410 flat angles C4'-P-C4' energy: -10.955 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -180.639225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.639225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.852909 (E_RNA) where: Base-Base interactions energy: -107.564 where: short stacking energy: -50.169 Base-Backbone interact. energy: -0.040 local terms energy: -73.249216 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -11.881 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -137.852753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.852753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.904203 (E_RNA) where: Base-Base interactions energy: -78.982 where: short stacking energy: -41.605 Base-Backbone interact. energy: -0.108 local terms energy: -58.814348 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -130.067307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.067307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.091258 (E_RNA) where: Base-Base interactions energy: -77.118 where: short stacking energy: -43.549 Base-Backbone interact. energy: -0.062 local terms energy: -52.911912 where: bonds (distance) C4'-P energy: -9.972 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -142.814443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.814443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.830305 (E_RNA) where: Base-Base interactions energy: -82.025 where: short stacking energy: -34.068 Base-Backbone interact. energy: 0.252 local terms energy: -61.057829 where: bonds (distance) C4'-P energy: -9.567 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -8.824 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -253.205861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.205861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.209657 (E_RNA) where: Base-Base interactions energy: -170.098 where: short stacking energy: -73.578 Base-Backbone interact. energy: -0.281 local terms energy: -82.830860 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -243.114443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.114443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.114443 (E_RNA) where: Base-Base interactions energy: -155.000 where: short stacking energy: -65.089 Base-Backbone interact. energy: -0.009 local terms energy: -88.106298 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -245.861163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.861163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.865590 (E_RNA) where: Base-Base interactions energy: -161.477 where: short stacking energy: -72.511 Base-Backbone interact. energy: 0.044 local terms energy: -84.432162 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -181.292080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.292080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.306996 (E_RNA) where: Base-Base interactions energy: -106.864 where: short stacking energy: -48.722 Base-Backbone interact. energy: -0.871 local terms energy: -73.571681 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -11.499 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -199.629495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.629495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.629495 (E_RNA) where: Base-Base interactions energy: -122.614 where: short stacking energy: -58.860 Base-Backbone interact. energy: -0.009 local terms energy: -77.006024 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -164.955661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.955661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.003454 (E_RNA) where: Base-Base interactions energy: -100.563 where: short stacking energy: -48.997 Base-Backbone interact. energy: -1.024 local terms energy: -63.416560 where: bonds (distance) C4'-P energy: -8.880 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -186.240694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.240694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.403720 (E_RNA) where: Base-Base interactions energy: -119.851 where: short stacking energy: -63.624 Base-Backbone interact. energy: -0.072 local terms energy: -66.481240 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -7.668 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -18.250 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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -159.426669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.426669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.464057 (E_RNA) where: Base-Base interactions energy: -90.086 where: short stacking energy: -52.832 Base-Backbone interact. energy: -0.175 local terms energy: -69.202854 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -3.393 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -136.000814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.000814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.217704 (E_RNA) where: Base-Base interactions energy: -77.253 where: short stacking energy: -38.569 Base-Backbone interact. energy: 0.585 local terms energy: -59.549871 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -153.724705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.724705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.751962 (E_RNA) where: Base-Base interactions energy: -89.975 where: short stacking energy: -38.287 Base-Backbone interact. energy: -0.070 local terms energy: -63.706921 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -258.195909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.195909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.204244 (E_RNA) where: Base-Base interactions energy: -172.893 where: short stacking energy: -80.971 Base-Backbone interact. energy: -0.034 local terms energy: -85.277002 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -254.466799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.466799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.514716 (E_RNA) where: Base-Base interactions energy: -173.704 where: short stacking energy: -79.431 Base-Backbone interact. energy: -0.001 local terms energy: -80.809647 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -254.349706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.349706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.447239 (E_RNA) where: Base-Base interactions energy: -170.841 where: short stacking energy: -70.671 Base-Backbone interact. energy: -0.008 local terms energy: -83.598052 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -203.148205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.148205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.148205 (E_RNA) where: Base-Base interactions energy: -127.795 where: short stacking energy: -51.989 Base-Backbone interact. energy: -0.421 local terms energy: -74.932767 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -181.235761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.235761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.301100 (E_RNA) where: Base-Base interactions energy: -112.065 where: short stacking energy: -47.974 Base-Backbone interact. energy: -0.322 local terms energy: -68.914285 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -3.919 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -181.681901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.681901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.681901 (E_RNA) where: Base-Base interactions energy: -112.011 where: short stacking energy: -50.577 Base-Backbone interact. energy: -0.159 local terms energy: -69.511666 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -12.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -150.544572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.544572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.544572 (E_RNA) where: Base-Base interactions energy: -88.543 where: short stacking energy: -36.738 Base-Backbone interact. energy: -0.041 local terms energy: -61.960839 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -139.996307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.996307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.996307 (E_RNA) where: Base-Base interactions energy: -84.372 where: short stacking energy: -31.339 Base-Backbone interact. energy: 2.362 local terms energy: -57.986741 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -8.557 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -8.264 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -129.020087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.020087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.038130 (E_RNA) where: Base-Base interactions energy: -82.519 where: short stacking energy: -39.739 Base-Backbone interact. energy: -0.151 local terms energy: -46.368445 where: bonds (distance) C4'-P energy: -8.793 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -7.410 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -8.957 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -149.017676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.017676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.017676 (E_RNA) where: Base-Base interactions energy: -91.987 where: short stacking energy: -42.948 Base-Backbone interact. energy: -0.354 local terms energy: -56.676480 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -8.452 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -13.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -259.045645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.045645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.121953 (E_RNA) where: Base-Base interactions energy: -178.540 where: short stacking energy: -81.525 Base-Backbone interact. energy: -0.081 local terms energy: -80.501532 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -256.738370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.738370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.744149 (E_RNA) where: Base-Base interactions energy: -167.002 where: short stacking energy: -72.041 Base-Backbone interact. energy: -0.224 local terms energy: -89.518678 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -236.853380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.853380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.049283 (E_RNA) where: Base-Base interactions energy: -158.074 where: short stacking energy: -71.542 Base-Backbone interact. energy: -0.023 local terms energy: -78.952084 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -247.449471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.449471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.485106 (E_RNA) where: Base-Base interactions energy: -166.254 where: short stacking energy: -75.983 Base-Backbone interact. energy: -0.113 local terms energy: -81.117687 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -10.576 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -169.849582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.849582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.986484 (E_RNA) where: Base-Base interactions energy: -100.392 where: short stacking energy: -42.539 Base-Backbone interact. energy: -0.046 local terms energy: -69.548116 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -7.867 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: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -153.339236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.339236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.339236 (E_RNA) where: Base-Base interactions energy: -91.439 where: short stacking energy: -36.039 Base-Backbone interact. energy: 0.160 local terms energy: -62.061036 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -10.941 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -145.208729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.208729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.208729 (E_RNA) where: Base-Base interactions energy: -89.521 where: short stacking energy: -43.004 Base-Backbone interact. energy: -0.108 local terms energy: -55.579320 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -0.207 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -129.571828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.571828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.582364 (E_RNA) where: Base-Base interactions energy: -73.058 where: short stacking energy: -37.063 Base-Backbone interact. energy: -0.215 local terms energy: -56.310123 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: -4.425 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -136.032901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.032901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.183576 (E_RNA) where: Base-Base interactions energy: -76.966 where: short stacking energy: -30.014 Base-Backbone interact. energy: -0.295 local terms energy: -58.922408 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -6.411 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -132.496222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.496222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.502924 (E_RNA) where: Base-Base interactions energy: -84.182 where: short stacking energy: -39.719 Base-Backbone interact. energy: -0.007 local terms energy: -48.313764 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -4.169 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -10.390 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -256.774288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.774288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.845389 (E_RNA) where: Base-Base interactions energy: -166.301 where: short stacking energy: -74.974 Base-Backbone interact. energy: -0.430 local terms energy: -90.114157 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -24.261 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -253.772858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.772858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.823751 (E_RNA) where: Base-Base interactions energy: -163.166 where: short stacking energy: -70.233 Base-Backbone interact. energy: -0.080 local terms energy: -90.577728 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -246.701205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.701205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.758382 (E_RNA) where: Base-Base interactions energy: -160.399 where: short stacking energy: -68.462 Base-Backbone interact. energy: -0.126 local terms energy: -86.233421 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -242.224187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.224187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.365413 (E_RNA) where: Base-Base interactions energy: -155.773 where: short stacking energy: -70.684 Base-Backbone interact. energy: -0.014 local terms energy: -86.578118 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -24.774 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: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -162.652101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.652101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.968768 (E_RNA) where: Base-Base interactions energy: -101.628 where: short stacking energy: -48.244 Base-Backbone interact. energy: -0.481 local terms energy: -60.859207 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -159.093147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.093147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.148803 (E_RNA) where: Base-Base interactions energy: -93.118 where: short stacking energy: -46.051 Base-Backbone interact. energy: -0.133 local terms energy: -65.898591 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -11.230 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -161.487354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.487354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.487354 (E_RNA) where: Base-Base interactions energy: -97.685 where: short stacking energy: -43.000 Base-Backbone interact. energy: 2.048 local terms energy: -65.850621 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -10.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -142.626116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.626116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.660027 (E_RNA) where: Base-Base interactions energy: -88.375 where: short stacking energy: -40.410 Base-Backbone interact. energy: -0.283 local terms energy: -54.002433 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -146.102654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.102654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.102654 (E_RNA) where: Base-Base interactions energy: -85.837 where: short stacking energy: -42.899 Base-Backbone interact. energy: -0.021 local terms energy: -60.244510 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -10.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -146.125300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.125300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.125300 (E_RNA) where: Base-Base interactions energy: -81.940 where: short stacking energy: -34.443 Base-Backbone interact. energy: -0.156 local terms energy: -64.029523 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -257.904651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.904651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.990272 (E_RNA) where: Base-Base interactions energy: -176.752 where: short stacking energy: -75.616 Base-Backbone interact. energy: -0.067 local terms energy: -81.171381 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -255.101210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.101210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.117253 (E_RNA) where: Base-Base interactions energy: -169.371 where: short stacking energy: -76.227 Base-Backbone interact. energy: 0.192 local terms energy: -85.938426 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -255.961432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.961432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.995287 (E_RNA) where: Base-Base interactions energy: -166.505 where: short stacking energy: -79.076 Base-Backbone interact. energy: -0.000 local terms energy: -89.489704 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -243.674683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.674683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.674683 (E_RNA) where: Base-Base interactions energy: -164.801 where: short stacking energy: -68.960 Base-Backbone interact. energy: -0.726 local terms energy: -78.147428 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -163.826157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.826157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.838089 (E_RNA) where: Base-Base interactions energy: -98.126 where: short stacking energy: -41.743 Base-Backbone interact. energy: -0.149 local terms energy: -65.563445 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -6.988 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -168.890254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.890254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.913149 (E_RNA) where: Base-Base interactions energy: -101.736 where: short stacking energy: -44.857 Base-Backbone interact. energy: 0.237 local terms energy: -67.414171 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -9.451 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -142.664466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.664466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.773354 (E_RNA) where: Base-Base interactions energy: -90.013 where: short stacking energy: -45.589 Base-Backbone interact. energy: -0.114 local terms energy: -52.646792 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -12.114 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -175.385306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.385306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.231403 (E_RNA) where: Base-Base interactions energy: -109.594 where: short stacking energy: -55.407 Base-Backbone interact. energy: -0.723 local terms energy: -65.914299 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -10.758 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.846 (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: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -141.546770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.546770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.622275 (E_RNA) where: Base-Base interactions energy: -78.126 where: short stacking energy: -38.148 Base-Backbone interact. energy: -1.135 local terms energy: -62.361372 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -9.074 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -126.433470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.433470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.879056 (E_RNA) where: Base-Base interactions energy: -69.323 where: short stacking energy: -34.382 Base-Backbone interact. energy: -0.066 local terms energy: -57.489882 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -11.354 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -254.553307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.553307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.553307 (E_RNA) where: Base-Base interactions energy: -160.916 where: short stacking energy: -74.567 Base-Backbone interact. energy: -0.699 local terms energy: -92.939030 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -250.572113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.572113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.607441 (E_RNA) where: Base-Base interactions energy: -167.359 where: short stacking energy: -77.181 Base-Backbone interact. energy: -0.574 local terms energy: -82.674633 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -22.093 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -247.624909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.624909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.629755 (E_RNA) where: Base-Base interactions energy: -166.885 where: short stacking energy: -71.183 Base-Backbone interact. energy: 0.672 local terms energy: -81.417479 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -240.351215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.351215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.552332 (E_RNA) where: Base-Base interactions energy: -160.629 where: short stacking energy: -73.527 Base-Backbone interact. energy: -0.372 local terms energy: -79.551672 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -149.055942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.055942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.070830 (E_RNA) where: Base-Base interactions energy: -83.894 where: short stacking energy: -28.534 Base-Backbone interact. energy: 2.717 local terms energy: -67.893825 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -155.515693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.515693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.527341 (E_RNA) where: Base-Base interactions energy: -87.829 where: short stacking energy: -37.271 Base-Backbone interact. energy: 0.190 local terms energy: -67.888404 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -160.277295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.277295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.696365 (E_RNA) where: Base-Base interactions energy: -94.653 where: short stacking energy: -51.206 Base-Backbone interact. energy: -0.047 local terms energy: -65.996111 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -10.744 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -12.431 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -151.221850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.221850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.425281 (E_RNA) where: Base-Base interactions energy: -93.404 where: short stacking energy: -43.524 Base-Backbone interact. energy: -0.147 local terms energy: -57.873816 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -10.619 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -10.321 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: 13 Temperature: 1.300000 Total energy: -154.461702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.461702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.592977 (E_RNA) where: Base-Base interactions energy: -94.462 where: short stacking energy: -45.002 Base-Backbone interact. energy: -0.148 local terms energy: -59.982603 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -5.654 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -11.362 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -154.327625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.327625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.447197 (E_RNA) where: Base-Base interactions energy: -93.003 where: short stacking energy: -36.573 Base-Backbone interact. energy: 0.561 local terms energy: -62.004507 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -250.918419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.918419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.939405 (E_RNA) where: Base-Base interactions energy: -163.077 where: short stacking energy: -71.722 Base-Backbone interact. energy: -0.783 local terms energy: -87.079280 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -21.879 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -248.711235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.711235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.724215 (E_RNA) where: Base-Base interactions energy: -165.758 where: short stacking energy: -75.265 Base-Backbone interact. energy: -0.273 local terms energy: -82.692903 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -244.979613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.979613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.979613 (E_RNA) where: Base-Base interactions energy: -164.652 where: short stacking energy: -76.617 Base-Backbone interact. energy: -0.263 local terms energy: -80.064300 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -244.977214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.977214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.986970 (E_RNA) where: Base-Base interactions energy: -159.995 where: short stacking energy: -70.892 Base-Backbone interact. energy: -0.034 local terms energy: -84.957756 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -199.668367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.668367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.670939 (E_RNA) where: Base-Base interactions energy: -121.290 where: short stacking energy: -56.501 Base-Backbone interact. energy: -0.370 local terms energy: -78.011374 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -157.910934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.910934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.925311 (E_RNA) where: Base-Base interactions energy: -99.278 where: short stacking energy: -63.870 Base-Backbone interact. energy: -0.443 local terms energy: -58.204841 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -10.136 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -10.015 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -169.721577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.721577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.758931 (E_RNA) where: Base-Base interactions energy: -102.143 where: short stacking energy: -46.909 Base-Backbone interact. energy: -0.185 local terms energy: -67.430696 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -157.198609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.198609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.238016 (E_RNA) where: Base-Base interactions energy: -101.382 where: short stacking energy: -45.560 Base-Backbone interact. energy: -0.412 local terms energy: -55.444030 where: bonds (distance) C4'-P energy: -10.064 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -8.637 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -146.655830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.655830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.958067 (E_RNA) where: Base-Base interactions energy: -86.726 where: short stacking energy: -41.932 Base-Backbone interact. energy: 0.079 local terms energy: -60.310578 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -8.386 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -12.605 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -153.903012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.903012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.129889 (E_RNA) where: Base-Base interactions energy: -92.746 where: short stacking energy: -36.855 Base-Backbone interact. energy: 0.727 local terms energy: -62.111701 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -258.945682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.945682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.038302 (E_RNA) where: Base-Base interactions energy: -170.649 where: short stacking energy: -70.440 Base-Backbone interact. energy: -0.602 local terms energy: -87.787396 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -250.484397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.484397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.534228 (E_RNA) where: Base-Base interactions energy: -166.959 where: short stacking energy: -74.532 Base-Backbone interact. energy: -0.390 local terms energy: -83.184655 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -251.252063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.252063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.375889 (E_RNA) where: Base-Base interactions energy: -163.669 where: short stacking energy: -73.448 Base-Backbone interact. energy: -0.458 local terms energy: -87.248672 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -208.740280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.740280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.813622 (E_RNA) where: Base-Base interactions energy: -127.232 where: short stacking energy: -62.978 Base-Backbone interact. energy: -0.103 local terms energy: -81.478616 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -236.013961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.013961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.033211 (E_RNA) where: Base-Base interactions energy: -157.267 where: short stacking energy: -65.088 Base-Backbone interact. energy: -0.003 local terms energy: -78.762996 where: bonds (distance) C4'-P energy: -10.610 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -157.153703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.153703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.348558 (E_RNA) where: Base-Base interactions energy: -96.207 where: short stacking energy: -48.591 Base-Backbone interact. energy: -0.088 local terms energy: -61.053705 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -159.051156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.051156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.257959 (E_RNA) where: Base-Base interactions energy: -90.033 where: short stacking energy: -40.746 Base-Backbone interact. energy: -0.291 local terms energy: -68.934562 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -11.800 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -136.195222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.195222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.216132 (E_RNA) where: Base-Base interactions energy: -83.404 where: short stacking energy: -29.729 Base-Backbone interact. energy: -0.260 local terms energy: -52.551991 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -8.114 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -6.928 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -136.866518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.866518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.902666 (E_RNA) where: Base-Base interactions energy: -81.383 where: short stacking energy: -35.468 Base-Backbone interact. energy: -0.493 local terms energy: -55.027198 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -9.099 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -134.033462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.033462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.559648 (E_RNA) where: Base-Base interactions energy: -80.716 where: short stacking energy: -41.459 Base-Backbone interact. energy: -0.085 local terms energy: -53.758703 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -6.391 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -5.301 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: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -254.419127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.419127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.466577 (E_RNA) where: Base-Base interactions energy: -170.766 where: short stacking energy: -75.130 Base-Backbone interact. energy: -0.718 local terms energy: -82.983073 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -255.270571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.270571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.292634 (E_RNA) where: Base-Base interactions energy: -169.808 where: short stacking energy: -79.539 Base-Backbone interact. energy: -0.024 local terms energy: -85.460561 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -247.983445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.983445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.993495 (E_RNA) where: Base-Base interactions energy: -164.192 where: short stacking energy: -75.032 Base-Backbone interact. energy: -0.032 local terms energy: -83.768961 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -23.359 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -222.304447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.304447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.360652 (E_RNA) where: Base-Base interactions energy: -142.800 where: short stacking energy: -60.821 Base-Backbone interact. energy: -0.025 local terms energy: -79.536113 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -222.767687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.767687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.767687 (E_RNA) where: Base-Base interactions energy: -145.184 where: short stacking energy: -60.914 Base-Backbone interact. energy: -0.980 local terms energy: -76.604033 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -160.949795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.949795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.971781 (E_RNA) where: Base-Base interactions energy: -104.718 where: short stacking energy: -55.491 Base-Backbone interact. energy: -0.362 local terms energy: -55.892171 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -155.734181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.734181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.954197 (E_RNA) where: Base-Base interactions energy: -90.674 where: short stacking energy: -48.853 Base-Backbone interact. energy: -0.200 local terms energy: -65.080790 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -9.920 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -165.135921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.135921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.135921 (E_RNA) where: Base-Base interactions energy: -94.972 where: short stacking energy: -46.757 Base-Backbone interact. energy: -0.089 local terms energy: -70.074989 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -158.108091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.108091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.510453 (E_RNA) where: Base-Base interactions energy: -89.772 where: short stacking energy: -45.625 Base-Backbone interact. energy: -0.051 local terms energy: -68.686876 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -136.700276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.700276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.710383 (E_RNA) where: Base-Base interactions energy: -82.998 where: short stacking energy: -40.738 Base-Backbone interact. energy: -0.245 local terms energy: -53.467291 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -254.953263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.953263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.958178 (E_RNA) where: Base-Base interactions energy: -166.292 where: short stacking energy: -72.554 Base-Backbone interact. energy: -0.003 local terms energy: -88.663829 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -249.532593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.532593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.532593 (E_RNA) where: Base-Base interactions energy: -160.441 where: short stacking energy: -72.575 Base-Backbone interact. energy: -0.503 local terms energy: -88.588900 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -250.808333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.808333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.810730 (E_RNA) where: Base-Base interactions energy: -167.979 where: short stacking energy: -75.315 Base-Backbone interact. energy: -0.002 local terms energy: -82.829956 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -227.159403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.159403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.159403 (E_RNA) where: Base-Base interactions energy: -153.185 where: short stacking energy: -68.308 Base-Backbone interact. energy: -0.004 local terms energy: -73.969926 where: bonds (distance) C4'-P energy: -8.602 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -207.658864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.658864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.719582 (E_RNA) where: Base-Base interactions energy: -135.417 where: short stacking energy: -63.289 Base-Backbone interact. energy: 1.015 local terms energy: -73.318249 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -18.187 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -159.570372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.570372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.765345 (E_RNA) where: Base-Base interactions energy: -88.516 where: short stacking energy: -48.577 Base-Backbone interact. energy: -0.357 local terms energy: -70.892714 where: bonds (distance) C4'-P energy: -12.212 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -11.737 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -154.719779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.719779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.792010 (E_RNA) where: Base-Base interactions energy: -91.221 where: short stacking energy: -36.767 Base-Backbone interact. energy: -0.714 local terms energy: -62.857648 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -172.572347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.572347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.586452 (E_RNA) where: Base-Base interactions energy: -100.522 where: short stacking energy: -55.593 Base-Backbone interact. energy: -0.007 local terms energy: -72.057470 where: bonds (distance) C4'-P energy: -9.931 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -16.374 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -141.999928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.999928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.285767 (E_RNA) where: Base-Base interactions energy: -87.596 where: short stacking energy: -38.170 Base-Backbone interact. energy: -0.110 local terms energy: -54.579862 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -143.676654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.676654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.676654 (E_RNA) where: Base-Base interactions energy: -90.826 where: short stacking energy: -42.088 Base-Backbone interact. energy: -1.153 local terms energy: -51.697650 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -254.301487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.301487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.301487 (E_RNA) where: Base-Base interactions energy: -170.188 where: short stacking energy: -75.512 Base-Backbone interact. energy: -1.109 local terms energy: -83.004289 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -257.396640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.396640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.472907 (E_RNA) where: Base-Base interactions energy: -165.298 where: short stacking energy: -77.552 Base-Backbone interact. energy: -0.012 local terms energy: -92.162720 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -246.608925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.608925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.691376 (E_RNA) where: Base-Base interactions energy: -165.564 where: short stacking energy: -76.374 Base-Backbone interact. energy: -0.058 local terms energy: -81.069658 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -236.968413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.968413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.975810 (E_RNA) where: Base-Base interactions energy: -155.789 where: short stacking energy: -66.981 Base-Backbone interact. energy: -0.008 local terms energy: -81.179301 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -200.758008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.758008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.841895 (E_RNA) where: Base-Base interactions energy: -131.695 where: short stacking energy: -59.366 Base-Backbone interact. energy: 0.044 local terms energy: -69.190673 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -161.824892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.824892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.824892 (E_RNA) where: Base-Base interactions energy: -91.513 where: short stacking energy: -43.953 Base-Backbone interact. energy: 0.323 local terms energy: -70.634225 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -9.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -151.879770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.879770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.268359 (E_RNA) where: Base-Base interactions energy: -91.605 where: short stacking energy: -51.637 Base-Backbone interact. energy: -0.062 local terms energy: -60.601154 where: bonds (distance) C4'-P energy: -6.607 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -14.493 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -136.343727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.343727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.357692 (E_RNA) where: Base-Base interactions energy: -74.617 where: short stacking energy: -39.866 Base-Backbone interact. energy: -0.215 local terms energy: -61.525537 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -147.288680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.288680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.292124 (E_RNA) where: Base-Base interactions energy: -78.883 where: short stacking energy: -41.238 Base-Backbone interact. energy: -0.008 local terms energy: -68.401685 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -11.962 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -146.395438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.395438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.407963 (E_RNA) where: Base-Base interactions energy: -79.540 where: short stacking energy: -35.759 Base-Backbone interact. energy: -1.541 local terms energy: -65.327148 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -258.817911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.817911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.824308 (E_RNA) where: Base-Base interactions energy: -169.454 where: short stacking energy: -72.865 Base-Backbone interact. energy: -0.174 local terms energy: -89.196313 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -249.712052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.712052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.715565 (E_RNA) where: Base-Base interactions energy: -166.956 where: short stacking energy: -67.512 Base-Backbone interact. energy: -0.291 local terms energy: -82.468337 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -250.487763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.487763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.495513 (E_RNA) where: Base-Base interactions energy: -164.991 where: short stacking energy: -67.647 Base-Backbone interact. energy: -0.081 local terms energy: -85.423569 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -238.475594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.475594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.475594 (E_RNA) where: Base-Base interactions energy: -155.057 where: short stacking energy: -70.415 Base-Backbone interact. energy: -0.625 local terms energy: -82.794295 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -204.614455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.614455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.614455 (E_RNA) where: Base-Base interactions energy: -128.606 where: short stacking energy: -62.243 Base-Backbone interact. energy: -0.125 local terms energy: -75.883239 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -16.798 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -185.470725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.470725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.504452 (E_RNA) where: Base-Base interactions energy: -118.800 where: short stacking energy: -49.516 Base-Backbone interact. energy: -0.033 local terms energy: -66.671718 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -9.625 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -161.819583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.819583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.860227 (E_RNA) where: Base-Base interactions energy: -97.674 where: short stacking energy: -46.321 Base-Backbone interact. energy: -0.180 local terms energy: -64.006306 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -164.097660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.097660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.109002 (E_RNA) where: Base-Base interactions energy: -103.225 where: short stacking energy: -41.840 Base-Backbone interact. energy: -0.099 local terms energy: -60.784505 where: bonds (distance) C4'-P energy: -10.487 bonds (distance) P-C4' energy: -9.118 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -142.606775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.606775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.621535 (E_RNA) where: Base-Base interactions energy: -86.759 where: short stacking energy: -42.333 Base-Backbone interact. energy: -0.059 local terms energy: -55.803584 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -9.526 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -130.437745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.437745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.458281 (E_RNA) where: Base-Base interactions energy: -75.289 where: short stacking energy: -34.687 Base-Backbone interact. energy: -0.282 local terms energy: -54.887205 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -9.079 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -254.443502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.443502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.576851 (E_RNA) where: Base-Base interactions energy: -165.775 where: short stacking energy: -72.398 Base-Backbone interact. energy: -0.002 local terms energy: -88.799594 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -251.313307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.313307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.377218 (E_RNA) where: Base-Base interactions energy: -168.411 where: short stacking energy: -68.335 Base-Backbone interact. energy: -0.715 local terms energy: -82.251251 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -23.181 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -245.039923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.039923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.039923 (E_RNA) where: Base-Base interactions energy: -162.953 where: short stacking energy: -71.810 Base-Backbone interact. energy: -0.072 local terms energy: -82.014383 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -248.060757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.060757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.076096 (E_RNA) where: Base-Base interactions energy: -160.170 where: short stacking energy: -66.294 Base-Backbone interact. energy: -0.608 local terms energy: -87.297677 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -230.866381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.866381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.908447 (E_RNA) where: Base-Base interactions energy: -149.271 where: short stacking energy: -66.683 Base-Backbone interact. energy: -0.606 local terms energy: -81.031375 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -189.865948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.865948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.881645 (E_RNA) where: Base-Base interactions energy: -120.462 where: short stacking energy: -54.210 Base-Backbone interact. energy: -1.451 local terms energy: -67.969117 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -146.462191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.462191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.471899 (E_RNA) where: Base-Base interactions energy: -79.277 where: short stacking energy: -33.366 Base-Backbone interact. energy: -0.703 local terms energy: -66.492051 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -7.815 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -140.897693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.897693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.944564 (E_RNA) where: Base-Base interactions energy: -84.104 where: short stacking energy: -41.741 Base-Backbone interact. energy: -0.790 local terms energy: -56.050892 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -8.108 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -139.885287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.885287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.885287 (E_RNA) where: Base-Base interactions energy: -86.951 where: short stacking energy: -39.267 Base-Backbone interact. energy: -0.185 local terms energy: -52.748962 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -9.751 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -3.776 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -137.533874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.533874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.646365 (E_RNA) where: Base-Base interactions energy: -76.761 where: short stacking energy: -39.297 Base-Backbone interact. energy: -0.623 local terms energy: -60.262624 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -4.710 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -259.021534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.021534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.205060 (E_RNA) where: Base-Base interactions energy: -169.183 where: short stacking energy: -74.790 Base-Backbone interact. energy: -0.590 local terms energy: -89.432001 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -247.339075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.339075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.434014 (E_RNA) where: Base-Base interactions energy: -167.735 where: short stacking energy: -69.326 Base-Backbone interact. energy: -0.011 local terms energy: -79.687940 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -17.727 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -249.182611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.182611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.338720 (E_RNA) where: Base-Base interactions energy: -165.079 where: short stacking energy: -71.934 Base-Backbone interact. energy: -0.211 local terms energy: -84.049209 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -243.532942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.532942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.532942 (E_RNA) where: Base-Base interactions energy: -164.570 where: short stacking energy: -72.759 Base-Backbone interact. energy: -0.597 local terms energy: -78.365790 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -236.724662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.724662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.764225 (E_RNA) where: Base-Base interactions energy: -157.814 where: short stacking energy: -62.079 Base-Backbone interact. energy: -0.979 local terms energy: -77.971172 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -154.596787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.596787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.696190 (E_RNA) where: Base-Base interactions energy: -100.921 where: short stacking energy: -46.497 Base-Backbone interact. energy: -0.236 local terms energy: -53.539430 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -3.300 tors. eta vs tors. theta energy: -9.626 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -180.709334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.709334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.724214 (E_RNA) where: Base-Base interactions energy: -108.409 where: short stacking energy: -54.874 Base-Backbone interact. energy: -0.124 local terms energy: -72.190975 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -151.920527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.920527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.966612 (E_RNA) where: Base-Base interactions energy: -91.104 where: short stacking energy: -48.399 Base-Backbone interact. energy: -0.147 local terms energy: -60.715877 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -145.215245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.215245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.308083 (E_RNA) where: Base-Base interactions energy: -87.118 where: short stacking energy: -44.110 Base-Backbone interact. energy: -1.245 local terms energy: -56.945098 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -10.271 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -8.916 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -140.390569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.390569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.581762 (E_RNA) where: Base-Base interactions energy: -78.770 where: short stacking energy: -31.010 Base-Backbone interact. energy: -0.105 local terms energy: -61.706459 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -256.130238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.130238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.130238 (E_RNA) where: Base-Base interactions energy: -166.580 where: short stacking energy: -77.782 Base-Backbone interact. energy: -0.004 local terms energy: -89.546021 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -253.361942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.361942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.361942 (E_RNA) where: Base-Base interactions energy: -166.863 where: short stacking energy: -74.401 Base-Backbone interact. energy: -0.089 local terms energy: -86.410181 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -243.145772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.145772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.145772 (E_RNA) where: Base-Base interactions energy: -164.359 where: short stacking energy: -71.713 Base-Backbone interact. energy: -0.105 local terms energy: -78.681819 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -242.363854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.363854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.381990 (E_RNA) where: Base-Base interactions energy: -161.270 where: short stacking energy: -69.838 Base-Backbone interact. energy: -0.005 local terms energy: -81.107411 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -237.463339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.463339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.504969 (E_RNA) where: Base-Base interactions energy: -161.640 where: short stacking energy: -62.539 Base-Backbone interact. energy: -0.368 local terms energy: -75.496993 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -166.413594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.413594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.413594 (E_RNA) where: Base-Base interactions energy: -99.770 where: short stacking energy: -48.215 Base-Backbone interact. energy: 1.349 local terms energy: -67.992463 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -168.429715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.429715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.601275 (E_RNA) where: Base-Base interactions energy: -110.154 where: short stacking energy: -43.828 Base-Backbone interact. energy: 0.424 local terms energy: -58.872009 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -10.210 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -170.813484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.813484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.814803 (E_RNA) where: Base-Base interactions energy: -107.214 where: short stacking energy: -47.765 Base-Backbone interact. energy: -0.139 local terms energy: -63.461753 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -7.172 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -13.322 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -152.981882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.981882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.122613 (E_RNA) where: Base-Base interactions energy: -88.965 where: short stacking energy: -31.312 Base-Backbone interact. energy: -0.513 local terms energy: -63.644592 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -144.335492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.335492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.553499 (E_RNA) where: Base-Base interactions energy: -86.720 where: short stacking energy: -32.835 Base-Backbone interact. energy: -0.242 local terms energy: -57.591525 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -5.728 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: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -259.712759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.712759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.749148 (E_RNA) where: Base-Base interactions energy: -173.097 where: short stacking energy: -73.807 Base-Backbone interact. energy: -0.102 local terms energy: -86.550519 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -248.197353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.197353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.197353 (E_RNA) where: Base-Base interactions energy: -160.465 where: short stacking energy: -72.899 Base-Backbone interact. energy: -1.412 local terms energy: -86.320515 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -245.396920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.396920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.671007 (E_RNA) where: Base-Base interactions energy: -159.002 where: short stacking energy: -69.798 Base-Backbone interact. energy: -0.001 local terms energy: -86.667903 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -24.101 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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -241.040096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.040096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.080240 (E_RNA) where: Base-Base interactions energy: -163.302 where: short stacking energy: -74.104 Base-Backbone interact. energy: -0.197 local terms energy: -77.580633 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -238.162700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.162700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.213811 (E_RNA) where: Base-Base interactions energy: -157.830 where: short stacking energy: -64.412 Base-Backbone interact. energy: -0.212 local terms energy: -80.171965 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -163.685381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.685381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.685381 (E_RNA) where: Base-Base interactions energy: -101.649 where: short stacking energy: -51.917 Base-Backbone interact. energy: -0.255 local terms energy: -61.781195 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -158.032271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.032271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.116685 (E_RNA) where: Base-Base interactions energy: -88.379 where: short stacking energy: -46.786 Base-Backbone interact. energy: -0.084 local terms energy: -69.653125 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -171.642091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.642091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.732297 (E_RNA) where: Base-Base interactions energy: -104.059 where: short stacking energy: -54.438 Base-Backbone interact. energy: -2.906 local terms energy: -64.767237 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -15.120 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -151.754144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.754144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.828661 (E_RNA) where: Base-Base interactions energy: -92.405 where: short stacking energy: -38.209 Base-Backbone interact. energy: 1.821 local terms energy: -61.245218 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -141.115892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.115892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.359144 (E_RNA) where: Base-Base interactions energy: -83.702 where: short stacking energy: -38.443 Base-Backbone interact. energy: 1.436 local terms energy: -59.092965 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -9.432 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -256.370299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.370299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.389308 (E_RNA) where: Base-Base interactions energy: -172.474 where: short stacking energy: -77.282 Base-Backbone interact. energy: -0.010 local terms energy: -83.905582 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -254.656863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.656863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.658559 (E_RNA) where: Base-Base interactions energy: -171.824 where: short stacking energy: -75.877 Base-Backbone interact. energy: -0.647 local terms energy: -82.187277 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -249.516591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.516591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.556169 (E_RNA) where: Base-Base interactions energy: -164.695 where: short stacking energy: -73.405 Base-Backbone interact. energy: -0.000 local terms energy: -84.861145 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -239.901363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.901363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.927319 (E_RNA) where: Base-Base interactions energy: -160.232 where: short stacking energy: -73.988 Base-Backbone interact. energy: -0.649 local terms energy: -79.046719 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -253.623247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.623247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.623247 (E_RNA) where: Base-Base interactions energy: -169.022 where: short stacking energy: -78.398 Base-Backbone interact. energy: -0.002 local terms energy: -84.600144 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -187.841723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.841723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.882015 (E_RNA) where: Base-Base interactions energy: -121.783 where: short stacking energy: -51.981 Base-Backbone interact. energy: -0.029 local terms energy: -66.070748 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -16.054 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -146.780215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.780215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.791083 (E_RNA) where: Base-Base interactions energy: -80.064 where: short stacking energy: -33.469 Base-Backbone interact. energy: -0.182 local terms energy: -66.545271 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -2.864 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -138.938881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.938881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.042101 (E_RNA) where: Base-Base interactions energy: -80.501 where: short stacking energy: -48.207 Base-Backbone interact. energy: 0.622 local terms energy: -59.163195 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -149.413586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.413586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.627919 (E_RNA) where: Base-Base interactions energy: -92.495 where: short stacking energy: -44.265 Base-Backbone interact. energy: -0.290 local terms energy: -56.843620 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -11.727 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -133.581825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.581825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.624324 (E_RNA) where: Base-Base interactions energy: -80.226 where: short stacking energy: -42.437 Base-Backbone interact. energy: -0.003 local terms energy: -53.395259 where: bonds (distance) C4'-P energy: -10.233 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -255.296911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.296911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.298271 (E_RNA) where: Base-Base interactions energy: -172.353 where: short stacking energy: -78.338 Base-Backbone interact. energy: -0.011 local terms energy: -82.934746 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -260.328403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.328403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.377580 (E_RNA) where: Base-Base interactions energy: -175.334 where: short stacking energy: -80.035 Base-Backbone interact. energy: 0.133 local terms energy: -85.176588 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -249.396097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.396097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.409094 (E_RNA) where: Base-Base interactions energy: -160.722 where: short stacking energy: -70.152 Base-Backbone interact. energy: -0.628 local terms energy: -88.059193 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -245.805005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.805005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.805005 (E_RNA) where: Base-Base interactions energy: -164.377 where: short stacking energy: -67.309 Base-Backbone interact. energy: -0.169 local terms energy: -81.259994 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -244.411638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.411638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.464497 (E_RNA) where: Base-Base interactions energy: -156.064 where: short stacking energy: -70.148 Base-Backbone interact. energy: -0.157 local terms energy: -88.243685 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -182.824648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.824648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.913250 (E_RNA) where: Base-Base interactions energy: -118.034 where: short stacking energy: -49.034 Base-Backbone interact. energy: -0.094 local terms energy: -64.785576 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -153.482803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.482803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.490723 (E_RNA) where: Base-Base interactions energy: -88.910 where: short stacking energy: -46.133 Base-Backbone interact. energy: -1.365 local terms energy: -63.215760 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -184.553207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.553207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.553207 (E_RNA) where: Base-Base interactions energy: -121.035 where: short stacking energy: -53.581 Base-Backbone interact. energy: -0.331 local terms energy: -63.187056 where: bonds (distance) C4'-P energy: -8.812 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -144.200143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.200143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.200143 (E_RNA) where: Base-Base interactions energy: -78.095 where: short stacking energy: -36.155 Base-Backbone interact. energy: -0.105 local terms energy: -65.999539 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -142.393424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.393424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.731396 (E_RNA) where: Base-Base interactions energy: -84.162 where: short stacking energy: -33.415 Base-Backbone interact. energy: -0.277 local terms energy: -58.292781 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -10.071 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -254.864208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.864208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.869359 (E_RNA) where: Base-Base interactions energy: -164.721 where: short stacking energy: -69.837 Base-Backbone interact. energy: -0.306 local terms energy: -89.842418 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -256.573246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.573246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.579031 (E_RNA) where: Base-Base interactions energy: -172.762 where: short stacking energy: -77.452 Base-Backbone interact. energy: -0.010 local terms energy: -83.806671 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -249.776783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.776783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.776783 (E_RNA) where: Base-Base interactions energy: -172.106 where: short stacking energy: -72.316 Base-Backbone interact. energy: -0.045 local terms energy: -77.625244 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -244.331743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.331743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.352867 (E_RNA) where: Base-Base interactions energy: -163.947 where: short stacking energy: -73.536 Base-Backbone interact. energy: -0.169 local terms energy: -80.236551 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -238.711759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.711759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.742965 (E_RNA) where: Base-Base interactions energy: -155.679 where: short stacking energy: -71.802 Base-Backbone interact. energy: -0.294 local terms energy: -82.769884 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -162.549908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.549908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.693108 (E_RNA) where: Base-Base interactions energy: -92.470 where: short stacking energy: -35.527 Base-Backbone interact. energy: -0.674 local terms energy: -69.549656 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -195.503825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.503825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.819885 (E_RNA) where: Base-Base interactions energy: -125.875 where: short stacking energy: -52.360 Base-Backbone interact. energy: -0.004 local terms energy: -69.940340 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -18.627 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: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -145.536679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.536679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.000139 (E_RNA) where: Base-Base interactions energy: -86.115 where: short stacking energy: -46.768 Base-Backbone interact. energy: -0.055 local terms energy: -59.829905 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -153.024257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.024257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.024257 (E_RNA) where: Base-Base interactions energy: -90.118 where: short stacking energy: -38.494 Base-Backbone interact. energy: -0.425 local terms energy: -62.481189 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -156.008437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.008437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.043826 (E_RNA) where: Base-Base interactions energy: -92.824 where: short stacking energy: -43.411 Base-Backbone interact. energy: -0.013 local terms energy: -63.207222 where: bonds (distance) C4'-P energy: -7.934 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -258.308386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.308386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.308386 (E_RNA) where: Base-Base interactions energy: -172.262 where: short stacking energy: -75.020 Base-Backbone interact. energy: -0.644 local terms energy: -85.402490 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -251.014033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.014033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.014033 (E_RNA) where: Base-Base interactions energy: -165.847 where: short stacking energy: -73.824 Base-Backbone interact. energy: -0.001 local terms energy: -85.166086 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -250.767276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.767276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.788738 (E_RNA) where: Base-Base interactions energy: -165.689 where: short stacking energy: -69.600 Base-Backbone interact. energy: -0.013 local terms energy: -85.086336 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -25.160 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -241.498709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.498709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.503866 (E_RNA) where: Base-Base interactions energy: -156.633 where: short stacking energy: -70.164 Base-Backbone interact. energy: -1.605 local terms energy: -83.265412 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -241.722773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.722773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.722773 (E_RNA) where: Base-Base interactions energy: -159.852 where: short stacking energy: -64.459 Base-Backbone interact. energy: 0.472 local terms energy: -82.343110 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -229.289328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.289328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.296425 (E_RNA) where: Base-Base interactions energy: -147.347 where: short stacking energy: -66.138 Base-Backbone interact. energy: -0.001 local terms energy: -81.948315 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -154.130697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.130697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.133168 (E_RNA) where: Base-Base interactions energy: -89.662 where: short stacking energy: -42.767 Base-Backbone interact. energy: -0.126 local terms energy: -64.345815 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -165.534576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.534576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.573220 (E_RNA) where: Base-Base interactions energy: -101.855 where: short stacking energy: -54.066 Base-Backbone interact. energy: -0.411 local terms energy: -63.307478 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -9.028 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -11.032 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -148.565722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.565722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.565722 (E_RNA) where: Base-Base interactions energy: -92.575 where: short stacking energy: -39.380 Base-Backbone interact. energy: -0.242 local terms energy: -55.748620 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -132.925645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.925645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.977155 (E_RNA) where: Base-Base interactions energy: -75.947 where: short stacking energy: -42.905 Base-Backbone interact. energy: 4.236 local terms energy: -61.266080 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -10.884 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -10.230 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -258.212598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.212598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.289068 (E_RNA) where: Base-Base interactions energy: -168.620 where: short stacking energy: -77.938 Base-Backbone interact. energy: -0.183 local terms energy: -89.486526 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -258.185282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.185282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.185282 (E_RNA) where: Base-Base interactions energy: -174.259 where: short stacking energy: -75.786 Base-Backbone interact. energy: -0.016 local terms energy: -83.910199 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -249.545260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.545260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.545967 (E_RNA) where: Base-Base interactions energy: -162.667 where: short stacking energy: -66.665 Base-Backbone interact. energy: -0.561 local terms energy: -86.318139 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -247.280062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.280062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.280062 (E_RNA) where: Base-Base interactions energy: -164.197 where: short stacking energy: -72.025 Base-Backbone interact. energy: -0.575 local terms energy: -82.507858 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -245.376505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.376505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.455086 (E_RNA) where: Base-Base interactions energy: -163.238 where: short stacking energy: -64.644 Base-Backbone interact. energy: -0.402 local terms energy: -81.815984 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -232.471100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.471100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.471100 (E_RNA) where: Base-Base interactions energy: -162.023 where: short stacking energy: -74.665 Base-Backbone interact. energy: -0.093 local terms energy: -70.354446 where: bonds (distance) C4'-P energy: -10.093 bonds (distance) P-C4' energy: -10.033 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -145.200701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.200701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.203805 (E_RNA) where: Base-Base interactions energy: -87.104 where: short stacking energy: -42.243 Base-Backbone interact. energy: -0.285 local terms energy: -57.814287 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -10.621 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -163.014357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.014357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.071473 (E_RNA) where: Base-Base interactions energy: -96.690 where: short stacking energy: -45.259 Base-Backbone interact. energy: -1.105 local terms energy: -65.276632 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -154.644553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.644553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.786035 (E_RNA) where: Base-Base interactions energy: -100.689 where: short stacking energy: -39.234 Base-Backbone interact. energy: -0.320 local terms energy: -53.776836 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -134.627877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.627877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.634148 (E_RNA) where: Base-Base interactions energy: -85.105 where: short stacking energy: -38.406 Base-Backbone interact. energy: -0.714 local terms energy: -48.815215 where: bonds (distance) C4'-P energy: -10.168 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -1.165 tors. eta vs tors. theta energy: -4.616 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -252.231956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.231956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.251573 (E_RNA) where: Base-Base interactions energy: -168.307 where: short stacking energy: -75.990 Base-Backbone interact. energy: -0.001 local terms energy: -83.944273 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -258.904388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.904388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.904388 (E_RNA) where: Base-Base interactions energy: -171.584 where: short stacking energy: -74.207 Base-Backbone interact. energy: -0.097 local terms energy: -87.223308 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -238.573030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.573030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.605152 (E_RNA) where: Base-Base interactions energy: -159.120 where: short stacking energy: -73.352 Base-Backbone interact. energy: -0.202 local terms energy: -79.282762 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -249.241246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.241246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.242602 (E_RNA) where: Base-Base interactions energy: -164.860 where: short stacking energy: -72.159 Base-Backbone interact. energy: -0.095 local terms energy: -84.286798 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -244.364404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.364404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.398889 (E_RNA) where: Base-Base interactions energy: -166.879 where: short stacking energy: -71.468 Base-Backbone interact. energy: -0.004 local terms energy: -77.516146 where: bonds (distance) C4'-P energy: -10.805 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -234.736072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.736072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.736072 (E_RNA) where: Base-Base interactions energy: -161.067 where: short stacking energy: -68.159 Base-Backbone interact. energy: -1.309 local terms energy: -72.360065 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -160.242682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.242682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.254071 (E_RNA) where: Base-Base interactions energy: -98.840 where: short stacking energy: -46.311 Base-Backbone interact. energy: -0.243 local terms energy: -61.170651 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -165.955049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.955049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.057274 (E_RNA) where: Base-Base interactions energy: -100.585 where: short stacking energy: -50.456 Base-Backbone interact. energy: -0.303 local terms energy: -65.169790 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -12.391 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -147.595984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.595984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.697681 (E_RNA) where: Base-Base interactions energy: -81.070 where: short stacking energy: -34.250 Base-Backbone interact. energy: -2.333 local terms energy: -64.295529 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -8.275 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -121.672417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.672417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.126043 (E_RNA) where: Base-Base interactions energy: -66.640 where: short stacking energy: -36.662 Base-Backbone interact. energy: -0.169 local terms energy: -55.316806 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -10.854 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -256.323436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.323436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.323436 (E_RNA) where: Base-Base interactions energy: -167.940 where: short stacking energy: -76.445 Base-Backbone interact. energy: -0.165 local terms energy: -88.218088 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -256.244518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.244518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.244518 (E_RNA) where: Base-Base interactions energy: -172.409 where: short stacking energy: -72.856 Base-Backbone interact. energy: -0.004 local terms energy: -83.832075 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -249.681288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.681288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.737436 (E_RNA) where: Base-Base interactions energy: -173.220 where: short stacking energy: -70.184 Base-Backbone interact. energy: -0.339 local terms energy: -76.177933 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -241.544373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.544373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.544373 (E_RNA) where: Base-Base interactions energy: -153.203 where: short stacking energy: -67.882 Base-Backbone interact. energy: -0.001 local terms energy: -88.340433 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -23.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -246.886456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.886456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.886456 (E_RNA) where: Base-Base interactions energy: -166.446 where: short stacking energy: -73.504 Base-Backbone interact. energy: -0.002 local terms energy: -80.437636 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -232.834289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.834289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.835545 (E_RNA) where: Base-Base interactions energy: -158.297 where: short stacking energy: -66.874 Base-Backbone interact. energy: -0.045 local terms energy: -74.493947 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -167.691442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.691442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.813433 (E_RNA) where: Base-Base interactions energy: -103.863 where: short stacking energy: -38.849 Base-Backbone interact. energy: -0.267 local terms energy: -63.682687 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -13.155 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -155.442979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.442979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.567629 (E_RNA) where: Base-Base interactions energy: -98.144 where: short stacking energy: -41.928 Base-Backbone interact. energy: -0.094 local terms energy: -57.329343 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -9.991 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -135.996434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.996434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.086089 (E_RNA) where: Base-Base interactions energy: -86.200 where: short stacking energy: -38.842 Base-Backbone interact. energy: -0.169 local terms energy: -49.716516 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -10.837 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -132.328647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.328647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.418791 (E_RNA) where: Base-Base interactions energy: -78.760 where: short stacking energy: -33.475 Base-Backbone interact. energy: -0.637 local terms energy: -53.021787 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -9.928 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -258.306342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.306342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.318353 (E_RNA) where: Base-Base interactions energy: -168.231 where: short stacking energy: -79.441 Base-Backbone interact. energy: -1.147 local terms energy: -88.940368 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -256.744524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.744524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.747800 (E_RNA) where: Base-Base interactions energy: -169.598 where: short stacking energy: -75.064 Base-Backbone interact. energy: -0.886 local terms energy: -86.264202 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -246.630633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.630633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.630633 (E_RNA) where: Base-Base interactions energy: -160.736 where: short stacking energy: -72.144 Base-Backbone interact. energy: -0.006 local terms energy: -85.888803 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -249.280593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.280593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.545435 (E_RNA) where: Base-Base interactions energy: -163.370 where: short stacking energy: -70.109 Base-Backbone interact. energy: -1.539 local terms energy: -84.636961 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -243.233348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.233348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.256247 (E_RNA) where: Base-Base interactions energy: -160.384 where: short stacking energy: -70.672 Base-Backbone interact. energy: -0.168 local terms energy: -82.703638 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -238.318717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.318717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.323539 (E_RNA) where: Base-Base interactions energy: -158.927 where: short stacking energy: -63.210 Base-Backbone interact. energy: 0.384 local terms energy: -79.780024 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -177.282184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.282184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.282505 (E_RNA) where: Base-Base interactions energy: -111.412 where: short stacking energy: -54.554 Base-Backbone interact. energy: -1.055 local terms energy: -64.815586 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -143.135354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.135354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.147138 (E_RNA) where: Base-Base interactions energy: -90.015 where: short stacking energy: -34.258 Base-Backbone interact. energy: -0.187 local terms energy: -52.945274 where: bonds (distance) C4'-P energy: -8.408 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -10.105 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -115.913512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.913512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.935089 (E_RNA) where: Base-Base interactions energy: -65.662 where: short stacking energy: -31.093 Base-Backbone interact. energy: -0.403 local terms energy: -49.869768 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -10.147 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -134.344572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.344572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.392760 (E_RNA) where: Base-Base interactions energy: -79.343 where: short stacking energy: -36.553 Base-Backbone interact. energy: 0.920 local terms energy: -55.970078 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -252.840874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.840874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.840874 (E_RNA) where: Base-Base interactions energy: -164.338 where: short stacking energy: -78.583 Base-Backbone interact. energy: -0.212 local terms energy: -88.291409 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -244.353087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.353087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.353087 (E_RNA) where: Base-Base interactions energy: -156.802 where: short stacking energy: -71.174 Base-Backbone interact. energy: -0.593 local terms energy: -86.958320 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -253.605341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.605341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.606379 (E_RNA) where: Base-Base interactions energy: -169.775 where: short stacking energy: -75.929 Base-Backbone interact. energy: -0.147 local terms energy: -83.683943 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -240.878178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.878178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.900599 (E_RNA) where: Base-Base interactions energy: -162.470 where: short stacking energy: -76.437 Base-Backbone interact. energy: -0.162 local terms energy: -78.268630 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -241.000224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.000224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.000224 (E_RNA) where: Base-Base interactions energy: -163.574 where: short stacking energy: -70.302 Base-Backbone interact. energy: -0.051 local terms energy: -77.375747 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -230.508576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.508576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.534105 (E_RNA) where: Base-Base interactions energy: -150.901 where: short stacking energy: -64.596 Base-Backbone interact. energy: -0.222 local terms energy: -79.411990 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -143.885125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.885125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.917567 (E_RNA) where: Base-Base interactions energy: -79.832 where: short stacking energy: -38.341 Base-Backbone interact. energy: -0.011 local terms energy: -64.074495 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -156.818351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.818351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.987188 (E_RNA) where: Base-Base interactions energy: -93.261 where: short stacking energy: -39.380 Base-Backbone interact. energy: -0.092 local terms energy: -63.634309 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -139.170001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.170001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.214650 (E_RNA) where: Base-Base interactions energy: -84.665 where: short stacking energy: -37.662 Base-Backbone interact. energy: -0.936 local terms energy: -53.613306 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -132.279831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.279831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.351067 (E_RNA) where: Base-Base interactions energy: -84.708 where: short stacking energy: -36.709 Base-Backbone interact. energy: 1.059 local terms energy: -48.702371 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: 0.268 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -257.599461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.599461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.599461 (E_RNA) where: Base-Base interactions energy: -171.773 where: short stacking energy: -75.241 Base-Backbone interact. energy: -0.300 local terms energy: -85.527047 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -252.139907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.139907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.139907 (E_RNA) where: Base-Base interactions energy: -162.577 where: short stacking energy: -71.654 Base-Backbone interact. energy: -0.425 local terms energy: -89.137745 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -250.794560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.794560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.803594 (E_RNA) where: Base-Base interactions energy: -165.327 where: short stacking energy: -75.566 Base-Backbone interact. energy: -0.031 local terms energy: -85.445934 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -241.651738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.651738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.678420 (E_RNA) where: Base-Base interactions energy: -159.197 where: short stacking energy: -66.005 Base-Backbone interact. energy: -0.001 local terms energy: -82.480819 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -230.143836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.143836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.144006 (E_RNA) where: Base-Base interactions energy: -153.500 where: short stacking energy: -69.359 Base-Backbone interact. energy: -0.014 local terms energy: -76.630082 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -153.934565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.934565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.965689 (E_RNA) where: Base-Base interactions energy: -93.674 where: short stacking energy: -50.707 Base-Backbone interact. energy: -1.226 local terms energy: -59.065995 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -223.498201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.498201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.523528 (E_RNA) where: Base-Base interactions energy: -146.708 where: short stacking energy: -53.933 Base-Backbone interact. energy: -0.173 local terms energy: -76.642083 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -148.932356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.932356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.969082 (E_RNA) where: Base-Base interactions energy: -86.203 where: short stacking energy: -35.336 Base-Backbone interact. energy: -0.459 local terms energy: -62.306799 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -1.904 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -159.434507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.434507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.647949 (E_RNA) where: Base-Base interactions energy: -103.451 where: short stacking energy: -43.043 Base-Backbone interact. energy: 1.716 local terms energy: -57.912921 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -7.679 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -12.988 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -134.169221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.169221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.330303 (E_RNA) where: Base-Base interactions energy: -70.083 where: short stacking energy: -32.069 Base-Backbone interact. energy: -0.524 local terms energy: -63.723136 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -5.115 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -259.638686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.638686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.654642 (E_RNA) where: Base-Base interactions energy: -163.740 where: short stacking energy: -71.649 Base-Backbone interact. energy: -0.002 local terms energy: -95.913231 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -251.389529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.389529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.389529 (E_RNA) where: Base-Base interactions energy: -170.277 where: short stacking energy: -66.638 Base-Backbone interact. energy: -0.003 local terms energy: -81.110067 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -253.833351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.833351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.921531 (E_RNA) where: Base-Base interactions energy: -172.665 where: short stacking energy: -77.401 Base-Backbone interact. energy: -0.001 local terms energy: -81.255000 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -242.963838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.963838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.142200 (E_RNA) where: Base-Base interactions energy: -165.515 where: short stacking energy: -73.549 Base-Backbone interact. energy: -0.001 local terms energy: -77.626771 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -205.265132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.265132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.281997 (E_RNA) where: Base-Base interactions energy: -134.497 where: short stacking energy: -66.343 Base-Backbone interact. energy: -0.617 local terms energy: -70.168098 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -158.098942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.098942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.105287 (E_RNA) where: Base-Base interactions energy: -93.413 where: short stacking energy: -53.535 Base-Backbone interact. energy: -0.899 local terms energy: -63.793617 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -11.644 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -226.347176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.347176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.347176 (E_RNA) where: Base-Base interactions energy: -156.608 where: short stacking energy: -65.948 Base-Backbone interact. energy: -0.005 local terms energy: -69.734004 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -5.534 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -148.049907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.049907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.229686 (E_RNA) where: Base-Base interactions energy: -90.249 where: short stacking energy: -38.803 Base-Backbone interact. energy: -0.179 local terms energy: -57.800732 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -10.733 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -138.790814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.790814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.790814 (E_RNA) where: Base-Base interactions energy: -75.721 where: short stacking energy: -32.334 Base-Backbone interact. energy: 0.308 local terms energy: -63.377568 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -137.971517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.971517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.971517 (E_RNA) where: Base-Base interactions energy: -79.170 where: short stacking energy: -39.416 Base-Backbone interact. energy: 1.198 local terms energy: -60.000240 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -3.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -253.207781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.207781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.255926 (E_RNA) where: Base-Base interactions energy: -166.406 where: short stacking energy: -75.903 Base-Backbone interact. energy: -0.023 local terms energy: -86.827349 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -252.996363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.996363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.996363 (E_RNA) where: Base-Base interactions energy: -166.035 where: short stacking energy: -73.966 Base-Backbone interact. energy: -0.124 local terms energy: -86.837154 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -246.481341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.481341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.580480 (E_RNA) where: Base-Base interactions energy: -165.484 where: short stacking energy: -65.275 Base-Backbone interact. energy: -0.032 local terms energy: -81.064258 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -240.326745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.326745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.326745 (E_RNA) where: Base-Base interactions energy: -154.922 where: short stacking energy: -69.855 Base-Backbone interact. energy: -0.039 local terms energy: -85.365458 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -189.604201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.604201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.604201 (E_RNA) where: Base-Base interactions energy: -120.621 where: short stacking energy: -58.488 Base-Backbone interact. energy: -0.623 local terms energy: -68.360405 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -11.395 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -232.472147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.472147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.479903 (E_RNA) where: Base-Base interactions energy: -155.763 where: short stacking energy: -67.081 Base-Backbone interact. energy: -0.003 local terms energy: -76.713934 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -158.856227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.856227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.004476 (E_RNA) where: Base-Base interactions energy: -96.662 where: short stacking energy: -45.032 Base-Backbone interact. energy: -0.014 local terms energy: -62.328689 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -10.695 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -160.800250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.800250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.847595 (E_RNA) where: Base-Base interactions energy: -101.190 where: short stacking energy: -42.443 Base-Backbone interact. energy: -0.342 local terms energy: -59.315251 where: bonds (distance) C4'-P energy: -10.375 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -9.858 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -167.220525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.220525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.220525 (E_RNA) where: Base-Base interactions energy: -99.404 where: short stacking energy: -49.176 Base-Backbone interact. energy: -0.008 local terms energy: -67.808295 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -8.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -128.857176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.857176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.900208 (E_RNA) where: Base-Base interactions energy: -66.302 where: short stacking energy: -28.981 Base-Backbone interact. energy: -0.392 local terms energy: -62.206521 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -255.934853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.934853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.956350 (E_RNA) where: Base-Base interactions energy: -167.603 where: short stacking energy: -75.494 Base-Backbone interact. energy: -0.654 local terms energy: -87.698880 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -23.513 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -254.288678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.288678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.288678 (E_RNA) where: Base-Base interactions energy: -169.669 where: short stacking energy: -70.920 Base-Backbone interact. energy: -0.628 local terms energy: -83.991405 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -251.053915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.053915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.053915 (E_RNA) where: Base-Base interactions energy: -162.667 where: short stacking energy: -74.142 Base-Backbone interact. energy: -0.002 local terms energy: -88.384551 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -246.283858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.283858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.325932 (E_RNA) where: Base-Base interactions energy: -157.689 where: short stacking energy: -68.129 Base-Backbone interact. energy: -0.057 local terms energy: -88.580046 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -238.658986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.658986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.698921 (E_RNA) where: Base-Base interactions energy: -158.345 where: short stacking energy: -72.177 Base-Backbone interact. energy: -0.042 local terms energy: -80.311870 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -194.623602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.623602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.626993 (E_RNA) where: Base-Base interactions energy: -114.356 where: short stacking energy: -50.878 Base-Backbone interact. energy: -0.395 local terms energy: -79.875165 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -168.740728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.740728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.775576 (E_RNA) where: Base-Base interactions energy: -103.367 where: short stacking energy: -48.778 Base-Backbone interact. energy: 0.422 local terms energy: -65.830753 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -10.771 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -158.649954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.649954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.776455 (E_RNA) where: Base-Base interactions energy: -97.134 where: short stacking energy: -44.525 Base-Backbone interact. energy: -0.421 local terms energy: -61.221681 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -145.764865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.764865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.822841 (E_RNA) where: Base-Base interactions energy: -78.688 where: short stacking energy: -34.380 Base-Backbone interact. energy: -0.483 local terms energy: -66.652288 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -152.581588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.581588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.605588 (E_RNA) where: Base-Base interactions energy: -86.551 where: short stacking energy: -38.442 Base-Backbone interact. energy: -0.121 local terms energy: -65.933014 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -10.054 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -256.191352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.191352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.191352 (E_RNA) where: Base-Base interactions energy: -170.508 where: short stacking energy: -77.946 Base-Backbone interact. energy: -0.024 local terms energy: -85.659737 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -252.266482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.266482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.351370 (E_RNA) where: Base-Base interactions energy: -169.224 where: short stacking energy: -75.130 Base-Backbone interact. energy: -0.751 local terms energy: -82.376266 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -251.882532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.882532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.889441 (E_RNA) where: Base-Base interactions energy: -166.554 where: short stacking energy: -74.492 Base-Backbone interact. energy: -0.097 local terms energy: -85.238661 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -22.701 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: 37 Temperature: 1.050000 Total energy: -253.872299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.872299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.885999 (E_RNA) where: Base-Base interactions energy: -165.731 where: short stacking energy: -75.029 Base-Backbone interact. energy: -0.003 local terms energy: -88.152536 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -235.767058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.767058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.768276 (E_RNA) where: Base-Base interactions energy: -153.470 where: short stacking energy: -62.259 Base-Backbone interact. energy: -0.004 local terms energy: -82.293876 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -212.687906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.687906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.740726 (E_RNA) where: Base-Base interactions energy: -148.504 where: short stacking energy: -59.007 Base-Backbone interact. energy: -0.059 local terms energy: -64.177713 where: bonds (distance) C4'-P energy: -10.267 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -159.447314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.447314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.579455 (E_RNA) where: Base-Base interactions energy: -100.390 where: short stacking energy: -49.666 Base-Backbone interact. energy: 0.050 local terms energy: -59.239724 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -7.176 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -144.245337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.245337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.326849 (E_RNA) where: Base-Base interactions energy: -89.780 where: short stacking energy: -43.348 Base-Backbone interact. energy: -0.226 local terms energy: -54.321065 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -142.928011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.928011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.960813 (E_RNA) where: Base-Base interactions energy: -87.160 where: short stacking energy: -42.264 Base-Backbone interact. energy: -1.058 local terms energy: -54.742111 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -138.564931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.564931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.564931 (E_RNA) where: Base-Base interactions energy: -79.199 where: short stacking energy: -38.415 Base-Backbone interact. energy: -0.065 local terms energy: -59.300588 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -253.657813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.657813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.660768 (E_RNA) where: Base-Base interactions energy: -169.099 where: short stacking energy: -73.190 Base-Backbone interact. energy: -0.418 local terms energy: -84.143929 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -259.935889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.935889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.974106 (E_RNA) where: Base-Base interactions energy: -176.899 where: short stacking energy: -79.664 Base-Backbone interact. energy: -0.002 local terms energy: -83.073777 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -252.072580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.072580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.072580 (E_RNA) where: Base-Base interactions energy: -161.681 where: short stacking energy: -66.918 Base-Backbone interact. energy: -0.280 local terms energy: -90.111476 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -246.491979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.491979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.602538 (E_RNA) where: Base-Base interactions energy: -170.008 where: short stacking energy: -71.505 Base-Backbone interact. energy: -0.035 local terms energy: -76.560453 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -220.384307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.384307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.463844 (E_RNA) where: Base-Base interactions energy: -146.062 where: short stacking energy: -57.673 Base-Backbone interact. energy: -0.300 local terms energy: -74.101730 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -232.703959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.703959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.734877 (E_RNA) where: Base-Base interactions energy: -161.723 where: short stacking energy: -68.670 Base-Backbone interact. energy: -0.004 local terms energy: -71.008467 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -8.482 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -147.780822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.780822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.780822 (E_RNA) where: Base-Base interactions energy: -85.184 where: short stacking energy: -37.714 Base-Backbone interact. energy: -0.210 local terms energy: -62.386809 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -9.827 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -11.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -164.615554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.615554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.680581 (E_RNA) where: Base-Base interactions energy: -105.508 where: short stacking energy: -49.179 Base-Backbone interact. energy: -0.101 local terms energy: -59.071296 where: bonds (distance) C4'-P energy: -10.764 bonds (distance) P-C4' energy: -10.988 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -8.976 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: 38 Temperature: 1.300000 Total energy: -160.069635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.069635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.075517 (E_RNA) where: Base-Base interactions energy: -103.106 where: short stacking energy: -48.873 Base-Backbone interact. energy: -0.034 local terms energy: -56.935537 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -137.262383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.262383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.287885 (E_RNA) where: Base-Base interactions energy: -88.269 where: short stacking energy: -36.437 Base-Backbone interact. energy: -1.358 local terms energy: -47.661246 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -10.064 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -2.051 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -255.867381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.867381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.867381 (E_RNA) where: Base-Base interactions energy: -169.881 where: short stacking energy: -77.230 Base-Backbone interact. energy: -0.424 local terms energy: -85.562266 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -254.846785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.846785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.846785 (E_RNA) where: Base-Base interactions energy: -170.299 where: short stacking energy: -72.614 Base-Backbone interact. energy: -0.004 local terms energy: -84.544698 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -249.145710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.145710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.145710 (E_RNA) where: Base-Base interactions energy: -168.463 where: short stacking energy: -70.286 Base-Backbone interact. energy: -0.000 local terms energy: -80.682445 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -235.330038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.330038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.330038 (E_RNA) where: Base-Base interactions energy: -159.643 where: short stacking energy: -65.533 Base-Backbone interact. energy: -0.686 local terms energy: -75.001521 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -188.398801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.398801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.398801 (E_RNA) where: Base-Base interactions energy: -120.437 where: short stacking energy: -53.858 Base-Backbone interact. energy: -0.068 local terms energy: -67.893540 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -235.333744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.333744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.333744 (E_RNA) where: Base-Base interactions energy: -161.101 where: short stacking energy: -65.318 Base-Backbone interact. energy: -0.122 local terms energy: -74.111244 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -146.785083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.785083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.805518 (E_RNA) where: Base-Base interactions energy: -87.952 where: short stacking energy: -47.089 Base-Backbone interact. energy: -0.077 local terms energy: -58.777364 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -8.511 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -9.640 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -181.022439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.022439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.068719 (E_RNA) where: Base-Base interactions energy: -118.794 where: short stacking energy: -48.540 Base-Backbone interact. energy: -0.072 local terms energy: -62.202797 where: bonds (distance) C4'-P energy: -9.343 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -138.031109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.031109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.137872 (E_RNA) where: Base-Base interactions energy: -87.073 where: short stacking energy: -42.742 Base-Backbone interact. energy: -0.723 local terms energy: -50.342036 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -9.396 flat angles C4'-P-C4' energy: -9.164 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -147.236576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.236576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.236576 (E_RNA) where: Base-Base interactions energy: -87.109 where: short stacking energy: -36.463 Base-Backbone interact. energy: 1.158 local terms energy: -61.286343 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -10.293 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -255.791313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.791313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.791313 (E_RNA) where: Base-Base interactions energy: -165.200 where: short stacking energy: -76.084 Base-Backbone interact. energy: -0.067 local terms energy: -90.524748 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -253.844896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.844896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.851763 (E_RNA) where: Base-Base interactions energy: -165.188 where: short stacking energy: -73.488 Base-Backbone interact. energy: -0.000 local terms energy: -88.663060 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -247.971286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.971286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.971286 (E_RNA) where: Base-Base interactions energy: -163.724 where: short stacking energy: -70.287 Base-Backbone interact. energy: -0.005 local terms energy: -84.241587 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -245.938696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.938696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.938696 (E_RNA) where: Base-Base interactions energy: -163.459 where: short stacking energy: -67.548 Base-Backbone interact. energy: 0.720 local terms energy: -83.199918 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -242.678478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.678478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.684067 (E_RNA) where: Base-Base interactions energy: -165.660 where: short stacking energy: -71.674 Base-Backbone interact. energy: -0.398 local terms energy: -76.625442 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -199.068417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.068417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.069167 (E_RNA) where: Base-Base interactions energy: -128.158 where: short stacking energy: -53.031 Base-Backbone interact. energy: -0.055 local terms energy: -70.855456 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -14.706 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -215.419117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.419117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.419117 (E_RNA) where: Base-Base interactions energy: -135.909 where: short stacking energy: -59.494 Base-Backbone interact. energy: -0.306 local terms energy: -79.204357 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -156.963042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.963042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.983295 (E_RNA) where: Base-Base interactions energy: -98.195 where: short stacking energy: -44.211 Base-Backbone interact. energy: -0.135 local terms energy: -58.653310 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -144.256665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.256665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.490189 (E_RNA) where: Base-Base interactions energy: -91.535 where: short stacking energy: -40.855 Base-Backbone interact. energy: -0.036 local terms energy: -52.919348 where: bonds (distance) C4'-P energy: -7.902 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -11.398 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -136.544949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.544949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.699358 (E_RNA) where: Base-Base interactions energy: -79.144 where: short stacking energy: -37.120 Base-Backbone interact. energy: -0.171 local terms energy: -57.384502 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -10.776 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: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -258.538891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.538891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.542203 (E_RNA) where: Base-Base interactions energy: -166.165 where: short stacking energy: -72.734 Base-Backbone interact. energy: -0.062 local terms energy: -92.314760 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -250.351185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.351185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.399360 (E_RNA) where: Base-Base interactions energy: -165.970 where: short stacking energy: -73.142 Base-Backbone interact. energy: -0.688 local terms energy: -83.740985 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -251.267900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.267900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.267900 (E_RNA) where: Base-Base interactions energy: -167.746 where: short stacking energy: -80.031 Base-Backbone interact. energy: -0.021 local terms energy: -83.500940 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -237.189469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.189469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.268527 (E_RNA) where: Base-Base interactions energy: -159.000 where: short stacking energy: -70.426 Base-Backbone interact. energy: -0.101 local terms energy: -78.166701 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -239.820909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.820909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.820909 (E_RNA) where: Base-Base interactions energy: -157.838 where: short stacking energy: -64.944 Base-Backbone interact. energy: -0.101 local terms energy: -81.882386 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -164.240000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.240000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.277351 (E_RNA) where: Base-Base interactions energy: -96.019 where: short stacking energy: -54.765 Base-Backbone interact. energy: -0.203 local terms energy: -68.056001 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -178.876684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.876684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.013578 (E_RNA) where: Base-Base interactions energy: -113.147 where: short stacking energy: -49.848 Base-Backbone interact. energy: -0.079 local terms energy: -65.787896 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -164.229845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.229845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.244549 (E_RNA) where: Base-Base interactions energy: -97.950 where: short stacking energy: -48.330 Base-Backbone interact. energy: -0.161 local terms energy: -66.133738 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -138.024076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.024076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.143678 (E_RNA) where: Base-Base interactions energy: -77.996 where: short stacking energy: -32.325 Base-Backbone interact. energy: -0.294 local terms energy: -59.854213 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -141.877465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.877465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.210735 (E_RNA) where: Base-Base interactions energy: -92.426 where: short stacking energy: -40.146 Base-Backbone interact. energy: 1.122 local terms energy: -50.906409 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -4.050 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -252.747396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.747396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.908140 (E_RNA) where: Base-Base interactions energy: -168.422 where: short stacking energy: -70.998 Base-Backbone interact. energy: -0.119 local terms energy: -84.367236 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -252.597026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.597026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.598266 (E_RNA) where: Base-Base interactions energy: -165.254 where: short stacking energy: -78.771 Base-Backbone interact. energy: -0.001 local terms energy: -87.342556 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -23.397 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: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -245.365848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.365848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.376698 (E_RNA) where: Base-Base interactions energy: -165.752 where: short stacking energy: -69.396 Base-Backbone interact. energy: -0.440 local terms energy: -79.184458 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -242.897189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.897189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.897189 (E_RNA) where: Base-Base interactions energy: -168.623 where: short stacking energy: -77.179 Base-Backbone interact. energy: -0.242 local terms energy: -74.032088 where: bonds (distance) C4'-P energy: -9.960 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -179.341877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.341877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.350355 (E_RNA) where: Base-Base interactions energy: -108.922 where: short stacking energy: -53.962 Base-Backbone interact. energy: -0.204 local terms energy: -70.223587 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -237.118038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.118038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.118038 (E_RNA) where: Base-Base interactions energy: -159.235 where: short stacking energy: -70.570 Base-Backbone interact. energy: -0.699 local terms energy: -77.183816 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -151.561759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.561759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.598488 (E_RNA) where: Base-Base interactions energy: -87.698 where: short stacking energy: -41.838 Base-Backbone interact. energy: -0.167 local terms energy: -63.733089 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -164.378582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.378582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.378582 (E_RNA) where: Base-Base interactions energy: -99.269 where: short stacking energy: -49.704 Base-Backbone interact. energy: -0.313 local terms energy: -64.796682 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -139.763811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.763811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.763811 (E_RNA) where: Base-Base interactions energy: -86.468 where: short stacking energy: -35.739 Base-Backbone interact. energy: -0.381 local terms energy: -52.914442 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -7.644 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -136.769516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.769516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.871078 (E_RNA) where: Base-Base interactions energy: -73.064 where: short stacking energy: -30.566 Base-Backbone interact. energy: -0.147 local terms energy: -63.659310 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -257.489625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.489625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.489625 (E_RNA) where: Base-Base interactions energy: -173.570 where: short stacking energy: -76.550 Base-Backbone interact. energy: -0.934 local terms energy: -82.985195 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -260.690916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.690916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.718325 (E_RNA) where: Base-Base interactions energy: -172.901 where: short stacking energy: -75.932 Base-Backbone interact. energy: -0.006 local terms energy: -87.811987 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -252.251606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.251606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.290892 (E_RNA) where: Base-Base interactions energy: -164.886 where: short stacking energy: -69.604 Base-Backbone interact. energy: -0.150 local terms energy: -87.255543 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -242.064215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.064215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.114529 (E_RNA) where: Base-Base interactions energy: -163.990 where: short stacking energy: -70.170 Base-Backbone interact. energy: -0.013 local terms energy: -78.111668 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -207.805516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.805516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.805516 (E_RNA) where: Base-Base interactions energy: -128.179 where: short stacking energy: -62.291 Base-Backbone interact. energy: -0.346 local terms energy: -79.280755 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -233.713569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.713569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.713569 (E_RNA) where: Base-Base interactions energy: -160.980 where: short stacking energy: -69.284 Base-Backbone interact. energy: -0.001 local terms energy: -72.733074 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -17.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -147.737770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.737770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.749029 (E_RNA) where: Base-Base interactions energy: -84.930 where: short stacking energy: -40.915 Base-Backbone interact. energy: -0.749 local terms energy: -62.070751 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -143.935358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.935358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.285423 (E_RNA) where: Base-Base interactions energy: -83.472 where: short stacking energy: -42.319 Base-Backbone interact. energy: -0.008 local terms energy: -60.804752 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -140.647369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.647369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.678356 (E_RNA) where: Base-Base interactions energy: -79.467 where: short stacking energy: -33.326 Base-Backbone interact. energy: -0.660 local terms energy: -60.551766 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -4.428 tors. eta vs tors. theta energy: -9.290 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -145.399496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.399496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.502546 (E_RNA) where: Base-Base interactions energy: -84.034 where: short stacking energy: -36.841 Base-Backbone interact. energy: -0.019 local terms energy: -61.449286 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -9.882 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -255.312720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.312720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.357712 (E_RNA) where: Base-Base interactions energy: -173.444 where: short stacking energy: -81.381 Base-Backbone interact. energy: -0.113 local terms energy: -81.800840 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -257.999288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.999288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.999288 (E_RNA) where: Base-Base interactions energy: -174.131 where: short stacking energy: -77.049 Base-Backbone interact. energy: -0.065 local terms energy: -83.803000 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -246.013897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.013897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.083469 (E_RNA) where: Base-Base interactions energy: -158.523 where: short stacking energy: -70.083 Base-Backbone interact. energy: -0.217 local terms energy: -87.343037 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -245.219911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.219911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.260365 (E_RNA) where: Base-Base interactions energy: -153.578 where: short stacking energy: -64.006 Base-Backbone interact. energy: -0.012 local terms energy: -91.669965 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -225.258150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.258150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.350052 (E_RNA) where: Base-Base interactions energy: -153.786 where: short stacking energy: -67.864 Base-Backbone interact. energy: -0.008 local terms energy: -71.555990 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -235.877648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.877648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.877648 (E_RNA) where: Base-Base interactions energy: -152.556 where: short stacking energy: -68.373 Base-Backbone interact. energy: -0.004 local terms energy: -83.317665 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -151.620975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.620975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.620975 (E_RNA) where: Base-Base interactions energy: -93.839 where: short stacking energy: -48.505 Base-Backbone interact. energy: 0.703 local terms energy: -58.485735 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -139.242056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.242056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.242056 (E_RNA) where: Base-Base interactions energy: -82.177 where: short stacking energy: -35.745 Base-Backbone interact. energy: -0.186 local terms energy: -56.879613 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -7.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -143.467686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.467686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.541483 (E_RNA) where: Base-Base interactions energy: -81.971 where: short stacking energy: -48.329 Base-Backbone interact. energy: -0.251 local terms energy: -61.318809 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -12.319 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -139.306771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.306771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.328246 (E_RNA) where: Base-Base interactions energy: -80.309 where: short stacking energy: -36.442 Base-Backbone interact. energy: -0.187 local terms energy: -58.833057 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -261.298995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.298995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.298995 (E_RNA) where: Base-Base interactions energy: -171.103 where: short stacking energy: -77.549 Base-Backbone interact. energy: -0.247 local terms energy: -89.948987 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -245.650696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.650696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.657110 (E_RNA) where: Base-Base interactions energy: -170.220 where: short stacking energy: -79.703 Base-Backbone interact. energy: -0.010 local terms energy: -75.426855 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -244.279537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.279537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.279537 (E_RNA) where: Base-Base interactions energy: -164.688 where: short stacking energy: -72.677 Base-Backbone interact. energy: -1.566 local terms energy: -78.024714 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -231.095833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.095833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.317056 (E_RNA) where: Base-Base interactions energy: -149.605 where: short stacking energy: -65.042 Base-Backbone interact. energy: -0.912 local terms energy: -80.800047 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -238.302325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.302325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.344117 (E_RNA) where: Base-Base interactions energy: -159.254 where: short stacking energy: -65.069 Base-Backbone interact. energy: -0.443 local terms energy: -78.646465 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -10.139 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -236.537155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.537155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.626239 (E_RNA) where: Base-Base interactions energy: -162.415 where: short stacking energy: -65.704 Base-Backbone interact. energy: -0.007 local terms energy: -74.203840 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -10.551 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -164.725171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.725171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.859469 (E_RNA) where: Base-Base interactions energy: -100.251 where: short stacking energy: -53.213 Base-Backbone interact. energy: -0.388 local terms energy: -64.220784 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -14.321 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -150.001818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.001818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.001818 (E_RNA) where: Base-Base interactions energy: -83.740 where: short stacking energy: -39.311 Base-Backbone interact. energy: -0.788 local terms energy: -65.473120 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -12.238 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -146.779860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.779860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.834492 (E_RNA) where: Base-Base interactions energy: -87.628 where: short stacking energy: -36.683 Base-Backbone interact. energy: -0.165 local terms energy: -59.041045 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -12.568 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -10.249 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -134.849381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.849381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.916436 (E_RNA) where: Base-Base interactions energy: -89.281 where: short stacking energy: -42.048 Base-Backbone interact. energy: -0.903 local terms energy: -44.732396 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -8.768 flat angles C4'-P-C4' energy: -9.601 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -10.130 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -255.045877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.045877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.045877 (E_RNA) where: Base-Base interactions energy: -169.367 where: short stacking energy: -70.962 Base-Backbone interact. energy: -0.001 local terms energy: -85.677489 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -260.164645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.164645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.173421 (E_RNA) where: Base-Base interactions energy: -174.803 where: short stacking energy: -73.985 Base-Backbone interact. energy: -0.003 local terms energy: -85.366660 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -253.317510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.317510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.347483 (E_RNA) where: Base-Base interactions energy: -166.195 where: short stacking energy: -73.210 Base-Backbone interact. energy: -1.231 local terms energy: -85.921601 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -241.106149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.106149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.152715 (E_RNA) where: Base-Base interactions energy: -158.105 where: short stacking energy: -70.610 Base-Backbone interact. energy: 0.393 local terms energy: -83.441127 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -245.234823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.234823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.234823 (E_RNA) where: Base-Base interactions energy: -165.547 where: short stacking energy: -78.861 Base-Backbone interact. energy: -0.191 local terms energy: -79.496850 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -223.096785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.096785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.142821 (E_RNA) where: Base-Base interactions energy: -154.627 where: short stacking energy: -64.070 Base-Backbone interact. energy: 0.268 local terms energy: -68.784310 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -159.000810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.000810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.009043 (E_RNA) where: Base-Base interactions energy: -95.129 where: short stacking energy: -42.125 Base-Backbone interact. energy: -0.201 local terms energy: -63.679271 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -3.510 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -159.005683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.005683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.006761 (E_RNA) where: Base-Base interactions energy: -91.922 where: short stacking energy: -37.474 Base-Backbone interact. energy: -0.075 local terms energy: -67.010239 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -124.941846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.941846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.749613 (E_RNA) where: Base-Base interactions energy: -74.481 where: short stacking energy: -29.258 Base-Backbone interact. energy: 0.724 local terms energy: -51.992758 where: bonds (distance) C4'-P energy: -4.500 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -4.927 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: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -138.754550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.754550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.795790 (E_RNA) where: Base-Base interactions energy: -83.329 where: short stacking energy: -44.710 Base-Backbone interact. energy: -0.639 local terms energy: -54.827219 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -9.851 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -254.671376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.671376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.671376 (E_RNA) where: Base-Base interactions energy: -172.413 where: short stacking energy: -76.536 Base-Backbone interact. energy: -0.018 local terms energy: -82.239845 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -255.643306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.643306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.686205 (E_RNA) where: Base-Base interactions energy: -175.066 where: short stacking energy: -75.262 Base-Backbone interact. energy: -0.343 local terms energy: -80.277119 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -254.725420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.725420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.770683 (E_RNA) where: Base-Base interactions energy: -166.861 where: short stacking energy: -75.923 Base-Backbone interact. energy: -0.954 local terms energy: -86.955505 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -247.285805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.285805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.510082 (E_RNA) where: Base-Base interactions energy: -170.104 where: short stacking energy: -74.810 Base-Backbone interact. energy: -0.051 local terms energy: -77.355361 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -8.762 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -22.839 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: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -234.077105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.077105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.077105 (E_RNA) where: Base-Base interactions energy: -156.808 where: short stacking energy: -68.346 Base-Backbone interact. energy: -1.274 local terms energy: -75.995350 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -189.297863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.297863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.297863 (E_RNA) where: Base-Base interactions energy: -120.825 where: short stacking energy: -55.968 Base-Backbone interact. energy: -0.350 local terms energy: -68.122200 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -13.906 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -147.968051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.968051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.968051 (E_RNA) where: Base-Base interactions energy: -88.091 where: short stacking energy: -40.669 Base-Backbone interact. energy: -1.177 local terms energy: -58.700244 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -3.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -152.571939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.571939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.571939 (E_RNA) where: Base-Base interactions energy: -89.278 where: short stacking energy: -38.295 Base-Backbone interact. energy: -0.050 local terms energy: -63.243386 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -7.799 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -146.703934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.703934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.965305 (E_RNA) where: Base-Base interactions energy: -86.398 where: short stacking energy: -32.402 Base-Backbone interact. energy: -0.530 local terms energy: -60.037575 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -4.588 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -118.903592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.903592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.068634 (E_RNA) where: Base-Base interactions energy: -67.297 where: short stacking energy: -34.337 Base-Backbone interact. energy: -0.140 local terms energy: -51.631246 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -8.122 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -9.247 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -256.308304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.308304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.357357 (E_RNA) where: Base-Base interactions energy: -171.250 where: short stacking energy: -73.643 Base-Backbone interact. energy: -0.853 local terms energy: -84.253728 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -251.236813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.236813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.278037 (E_RNA) where: Base-Base interactions energy: -164.265 where: short stacking energy: -75.020 Base-Backbone interact. energy: -0.002 local terms energy: -87.011478 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -250.887962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.887962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.900221 (E_RNA) where: Base-Base interactions energy: -164.411 where: short stacking energy: -66.421 Base-Backbone interact. energy: -0.001 local terms energy: -86.487450 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -240.603398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.603398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.618499 (E_RNA) where: Base-Base interactions energy: -162.478 where: short stacking energy: -71.928 Base-Backbone interact. energy: -0.282 local terms energy: -77.857985 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -203.326239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.326239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.338522 (E_RNA) where: Base-Base interactions energy: -133.010 where: short stacking energy: -56.607 Base-Backbone interact. energy: -0.601 local terms energy: -69.727130 where: bonds (distance) C4'-P energy: -9.998 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -195.655142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.655142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.655142 (E_RNA) where: Base-Base interactions energy: -120.695 where: short stacking energy: -53.179 Base-Backbone interact. energy: 0.062 local terms energy: -75.022955 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -145.791620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.791620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.817658 (E_RNA) where: Base-Base interactions energy: -91.118 where: short stacking energy: -41.776 Base-Backbone interact. energy: 0.431 local terms energy: -55.131065 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -9.810 flat angles P-C4'-P energy: -0.656 tors. eta vs tors. theta energy: -10.981 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -159.181706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.181706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.243217 (E_RNA) where: Base-Base interactions energy: -98.259 where: short stacking energy: -51.124 Base-Backbone interact. energy: -0.006 local terms energy: -60.978270 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -9.936 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -130.188035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.188035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.190536 (E_RNA) where: Base-Base interactions energy: -84.739 where: short stacking energy: -41.865 Base-Backbone interact. energy: 1.085 local terms energy: -46.536789 where: bonds (distance) C4'-P energy: -8.292 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -11.085 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -140.568659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.568659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.622890 (E_RNA) where: Base-Base interactions energy: -82.557 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.277 local terms energy: -57.789248 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -4.545 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -8.862 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -258.300546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.300546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.300546 (E_RNA) where: Base-Base interactions energy: -166.949 where: short stacking energy: -74.189 Base-Backbone interact. energy: -0.541 local terms energy: -90.811065 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -251.990003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.990003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.006800 (E_RNA) where: Base-Base interactions energy: -166.114 where: short stacking energy: -75.149 Base-Backbone interact. energy: -0.067 local terms energy: -85.825751 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -247.627310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.627310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.627310 (E_RNA) where: Base-Base interactions energy: -163.194 where: short stacking energy: -62.796 Base-Backbone interact. energy: -0.484 local terms energy: -83.949430 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -19.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -233.881629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.881629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.901216 (E_RNA) where: Base-Base interactions energy: -158.113 where: short stacking energy: -60.507 Base-Backbone interact. energy: 0.694 local terms energy: -76.481889 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -175.692029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.692029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.811067 (E_RNA) where: Base-Base interactions energy: -106.504 where: short stacking energy: -45.698 Base-Backbone interact. energy: -0.065 local terms energy: -69.242133 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -10.824 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: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -159.599379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.599379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.696360 (E_RNA) where: Base-Base interactions energy: -92.521 where: short stacking energy: -41.023 Base-Backbone interact. energy: -0.840 local terms energy: -66.334920 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -177.763475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.763475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.767500 (E_RNA) where: Base-Base interactions energy: -120.824 where: short stacking energy: -52.377 Base-Backbone interact. energy: -0.681 local terms energy: -56.262069 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -6.537 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -154.586023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.586023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.822120 (E_RNA) where: Base-Base interactions energy: -91.941 where: short stacking energy: -50.527 Base-Backbone interact. energy: 1.156 local terms energy: -64.037919 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -122.460659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.460659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.460659 (E_RNA) where: Base-Base interactions energy: -66.683 where: short stacking energy: -32.475 Base-Backbone interact. energy: -0.626 local terms energy: -55.151990 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -3.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -143.433712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.433712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.436594 (E_RNA) where: Base-Base interactions energy: -86.441 where: short stacking energy: -43.217 Base-Backbone interact. energy: -0.452 local terms energy: -56.543678 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -0.320 tors. eta vs tors. theta energy: -11.039 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -259.625791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.625791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.625791 (E_RNA) where: Base-Base interactions energy: -171.054 where: short stacking energy: -75.665 Base-Backbone interact. energy: 0.071 local terms energy: -88.642561 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -250.317172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.317172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.317172 (E_RNA) where: Base-Base interactions energy: -166.645 where: short stacking energy: -71.593 Base-Backbone interact. energy: -0.255 local terms energy: -83.417368 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -252.262196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.262196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.273103 (E_RNA) where: Base-Base interactions energy: -170.043 where: short stacking energy: -77.579 Base-Backbone interact. energy: -0.961 local terms energy: -81.269272 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -249.224875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.224875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.234471 (E_RNA) where: Base-Base interactions energy: -168.603 where: short stacking energy: -76.373 Base-Backbone interact. energy: 0.073 local terms energy: -80.703902 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -183.308151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.308151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.315709 (E_RNA) where: Base-Base interactions energy: -113.522 where: short stacking energy: -55.620 Base-Backbone interact. energy: -0.488 local terms energy: -69.306319 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -154.356171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.356171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.439027 (E_RNA) where: Base-Base interactions energy: -91.116 where: short stacking energy: -41.249 Base-Backbone interact. energy: -0.809 local terms energy: -62.514456 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -150.123549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.123549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.136037 (E_RNA) where: Base-Base interactions energy: -89.552 where: short stacking energy: -36.536 Base-Backbone interact. energy: -0.161 local terms energy: -60.422619 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -6.786 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -171.719775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.719775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.754963 (E_RNA) where: Base-Base interactions energy: -100.316 where: short stacking energy: -52.613 Base-Backbone interact. energy: -0.191 local terms energy: -71.247825 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -165.366066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.366066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.448997 (E_RNA) where: Base-Base interactions energy: -106.185 where: short stacking energy: -52.711 Base-Backbone interact. energy: 0.319 local terms energy: -59.583051 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -11.350 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -136.053955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.053955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.163013 (E_RNA) where: Base-Base interactions energy: -73.254 where: short stacking energy: -30.936 Base-Backbone interact. energy: -0.147 local terms energy: -62.762455 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -254.735746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.735746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.750643 (E_RNA) where: Base-Base interactions energy: -169.791 where: short stacking energy: -79.219 Base-Backbone interact. energy: -0.632 local terms energy: -84.326990 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -253.385506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.385506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.385506 (E_RNA) where: Base-Base interactions energy: -170.502 where: short stacking energy: -77.023 Base-Backbone interact. energy: -0.005 local terms energy: -82.877876 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -243.478238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.478238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.505884 (E_RNA) where: Base-Base interactions energy: -162.361 where: short stacking energy: -64.262 Base-Backbone interact. energy: -0.645 local terms energy: -80.499520 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -244.916622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.916622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.916622 (E_RNA) where: Base-Base interactions energy: -160.004 where: short stacking energy: -67.304 Base-Backbone interact. energy: -0.342 local terms energy: -84.570966 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -200.961452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.961452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.976247 (E_RNA) where: Base-Base interactions energy: -128.817 where: short stacking energy: -45.310 Base-Backbone interact. energy: -0.479 local terms energy: -71.680533 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -162.831635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.831635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.858180 (E_RNA) where: Base-Base interactions energy: -106.949 where: short stacking energy: -49.012 Base-Backbone interact. energy: -0.004 local terms energy: -55.904567 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -10.907 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -154.264892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.264892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.312453 (E_RNA) where: Base-Base interactions energy: -84.900 where: short stacking energy: -37.734 Base-Backbone interact. energy: -0.944 local terms energy: -68.467941 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -144.776895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.776895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.794780 (E_RNA) where: Base-Base interactions energy: -88.183 where: short stacking energy: -40.276 Base-Backbone interact. energy: -0.575 local terms energy: -56.036622 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -11.197 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -1.174 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -153.375455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.375455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.403575 (E_RNA) where: Base-Base interactions energy: -86.649 where: short stacking energy: -43.794 Base-Backbone interact. energy: 0.170 local terms energy: -66.925238 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -134.659979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.659979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.851705 (E_RNA) where: Base-Base interactions energy: -79.907 where: short stacking energy: -38.899 Base-Backbone interact. energy: -0.039 local terms energy: -54.905697 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -4.508 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -255.072313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.072313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.072313 (E_RNA) where: Base-Base interactions energy: -166.125 where: short stacking energy: -72.129 Base-Backbone interact. energy: -0.041 local terms energy: -88.906191 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -253.985621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.985621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.027026 (E_RNA) where: Base-Base interactions energy: -170.341 where: short stacking energy: -75.494 Base-Backbone interact. energy: -0.013 local terms energy: -83.672799 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -234.297435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.297435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.426890 (E_RNA) where: Base-Base interactions energy: -157.414 where: short stacking energy: -70.786 Base-Backbone interact. energy: 0.683 local terms energy: -77.695474 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -243.709086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.709086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.709086 (E_RNA) where: Base-Base interactions energy: -164.172 where: short stacking energy: -71.943 Base-Backbone interact. energy: 2.346 local terms energy: -81.882741 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -229.302091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.302091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.302091 (E_RNA) where: Base-Base interactions energy: -155.894 where: short stacking energy: -69.923 Base-Backbone interact. energy: -0.597 local terms energy: -72.811272 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -153.992446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.992446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.015652 (E_RNA) where: Base-Base interactions energy: -88.751 where: short stacking energy: -43.068 Base-Backbone interact. energy: -0.820 local terms energy: -64.444428 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -7.022 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -153.481057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.481057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.531590 (E_RNA) where: Base-Base interactions energy: -90.876 where: short stacking energy: -30.085 Base-Backbone interact. energy: -0.898 local terms energy: -61.757268 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -169.512013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.512013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.872967 (E_RNA) where: Base-Base interactions energy: -104.054 where: short stacking energy: -38.749 Base-Backbone interact. energy: -0.017 local terms energy: -65.801561 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -9.361 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -13.587 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -148.390396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.390396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.473999 (E_RNA) where: Base-Base interactions energy: -82.855 where: short stacking energy: -41.302 Base-Backbone interact. energy: -0.807 local terms energy: -64.811822 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -132.631621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.631621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.657638 (E_RNA) where: Base-Base interactions energy: -76.077 where: short stacking energy: -35.658 Base-Backbone interact. energy: -0.744 local terms energy: -55.836008 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -253.128305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.128305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.141118 (E_RNA) where: Base-Base interactions energy: -164.892 where: short stacking energy: -69.571 Base-Backbone interact. energy: -0.587 local terms energy: -87.662200 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -250.409997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.409997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.409997 (E_RNA) where: Base-Base interactions energy: -165.845 where: short stacking energy: -71.287 Base-Backbone interact. energy: -0.157 local terms energy: -84.407141 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -241.479462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.479462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.485966 (E_RNA) where: Base-Base interactions energy: -164.173 where: short stacking energy: -68.664 Base-Backbone interact. energy: -0.460 local terms energy: -76.853071 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -20.241 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: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -237.047837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.047837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.047837 (E_RNA) where: Base-Base interactions energy: -156.379 where: short stacking energy: -68.025 Base-Backbone interact. energy: -1.250 local terms energy: -79.418292 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -245.317671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.317671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.317671 (E_RNA) where: Base-Base interactions energy: -164.597 where: short stacking energy: -66.905 Base-Backbone interact. energy: -0.451 local terms energy: -80.269443 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -158.377165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.377165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.387546 (E_RNA) where: Base-Base interactions energy: -93.687 where: short stacking energy: -47.200 Base-Backbone interact. energy: -0.206 local terms energy: -64.495441 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -8.625 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -150.891990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.891990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.979157 (E_RNA) where: Base-Base interactions energy: -80.320 where: short stacking energy: -45.859 Base-Backbone interact. energy: -0.320 local terms energy: -70.339532 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -173.072156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.072156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.153763 (E_RNA) where: Base-Base interactions energy: -101.687 where: short stacking energy: -37.814 Base-Backbone interact. energy: -0.835 local terms energy: -70.631761 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -10.077 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -146.691756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.691756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.735094 (E_RNA) where: Base-Base interactions energy: -78.303 where: short stacking energy: -44.635 Base-Backbone interact. energy: -0.069 local terms energy: -68.363764 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -132.271745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.271745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.272629 (E_RNA) where: Base-Base interactions energy: -72.001 where: short stacking energy: -28.491 Base-Backbone interact. energy: -0.415 local terms energy: -59.856435 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -3.489 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -255.856768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.856768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.891446 (E_RNA) where: Base-Base interactions energy: -171.981 where: short stacking energy: -75.633 Base-Backbone interact. energy: -0.347 local terms energy: -83.562941 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -249.781107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.781107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.805069 (E_RNA) where: Base-Base interactions energy: -169.047 where: short stacking energy: -74.795 Base-Backbone interact. energy: -0.113 local terms energy: -80.645175 where: bonds (distance) C4'-P energy: -10.717 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -250.208448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.208448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.208448 (E_RNA) where: Base-Base interactions energy: -167.008 where: short stacking energy: -72.449 Base-Backbone interact. energy: -0.447 local terms energy: -82.753181 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -21.876 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -244.870879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.870879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.912530 (E_RNA) where: Base-Base interactions energy: -160.817 where: short stacking energy: -70.005 Base-Backbone interact. energy: -0.002 local terms energy: -84.093846 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -229.068548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.068548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.081759 (E_RNA) where: Base-Base interactions energy: -147.912 where: short stacking energy: -62.041 Base-Backbone interact. energy: -0.047 local terms energy: -81.122142 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -154.910500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.910500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.910500 (E_RNA) where: Base-Base interactions energy: -88.559 where: short stacking energy: -44.722 Base-Backbone interact. energy: -0.289 local terms energy: -66.062450 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -163.144151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.144151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.250154 (E_RNA) where: Base-Base interactions energy: -104.052 where: short stacking energy: -53.702 Base-Backbone interact. energy: 0.135 local terms energy: -59.333694 where: bonds (distance) C4'-P energy: -9.094 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -154.011624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.011624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.019734 (E_RNA) where: Base-Base interactions energy: -90.684 where: short stacking energy: -42.233 Base-Backbone interact. energy: -0.323 local terms energy: -63.011983 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -123.571946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.571946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.734513 (E_RNA) where: Base-Base interactions energy: -71.310 where: short stacking energy: -30.801 Base-Backbone interact. energy: -0.348 local terms energy: -52.076398 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -12.660 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -2.203 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -146.103265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.103265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.158528 (E_RNA) where: Base-Base interactions energy: -93.871 where: short stacking energy: -46.118 Base-Backbone interact. energy: -0.821 local terms energy: -51.466323 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -9.038 flat angles C4'-P-C4' energy: -9.316 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -252.569022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.569022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.569022 (E_RNA) where: Base-Base interactions energy: -168.704 where: short stacking energy: -79.070 Base-Backbone interact. energy: -0.408 local terms energy: -83.456368 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -257.476218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.476218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.476218 (E_RNA) where: Base-Base interactions energy: -171.359 where: short stacking energy: -72.592 Base-Backbone interact. energy: -0.262 local terms energy: -85.854841 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -249.380809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.380809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.397948 (E_RNA) where: Base-Base interactions energy: -170.158 where: short stacking energy: -73.520 Base-Backbone interact. energy: -0.087 local terms energy: -79.153454 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -229.158066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.158066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.223239 (E_RNA) where: Base-Base interactions energy: -155.257 where: short stacking energy: -61.237 Base-Backbone interact. energy: 0.261 local terms energy: -74.227084 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -242.376988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.376988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.436640 (E_RNA) where: Base-Base interactions energy: -165.493 where: short stacking energy: -72.382 Base-Backbone interact. energy: -0.036 local terms energy: -76.908030 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -160.917160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.917160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.917160 (E_RNA) where: Base-Base interactions energy: -94.193 where: short stacking energy: -41.662 Base-Backbone interact. energy: 0.138 local terms energy: -66.862001 where: bonds (distance) C4'-P energy: -9.791 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -147.713506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.713506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.724349 (E_RNA) where: Base-Base interactions energy: -84.345 where: short stacking energy: -43.532 Base-Backbone interact. energy: -0.041 local terms energy: -63.338713 where: bonds (distance) C4'-P energy: -9.724 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -147.997446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.997446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.997446 (E_RNA) where: Base-Base interactions energy: -85.656 where: short stacking energy: -41.719 Base-Backbone interact. energy: -0.327 local terms energy: -62.014057 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -9.832 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -128.578174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.578174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.644328 (E_RNA) where: Base-Base interactions energy: -72.616 where: short stacking energy: -36.165 Base-Backbone interact. energy: -0.176 local terms energy: -55.851888 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -2.854 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -140.268763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.268763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.406649 (E_RNA) where: Base-Base interactions energy: -78.704 where: short stacking energy: -44.291 Base-Backbone interact. energy: -0.010 local terms energy: -61.693292 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -8.996 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -251.292194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.292194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.317235 (E_RNA) where: Base-Base interactions energy: -167.452 where: short stacking energy: -76.903 Base-Backbone interact. energy: -0.004 local terms energy: -83.860918 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -251.470867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.470867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.470867 (E_RNA) where: Base-Base interactions energy: -168.476 where: short stacking energy: -71.845 Base-Backbone interact. energy: -0.006 local terms energy: -82.989195 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -244.812398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.812398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.845180 (E_RNA) where: Base-Base interactions energy: -163.075 where: short stacking energy: -71.046 Base-Backbone interact. energy: -0.129 local terms energy: -81.641317 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -240.554841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.554841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.554841 (E_RNA) where: Base-Base interactions energy: -154.235 where: short stacking energy: -66.398 Base-Backbone interact. energy: -0.008 local terms energy: -86.312098 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -239.248852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.248852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.330238 (E_RNA) where: Base-Base interactions energy: -161.423 where: short stacking energy: -74.751 Base-Backbone interact. energy: -0.270 local terms energy: -77.636971 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -172.248305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.248305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.248305 (E_RNA) where: Base-Base interactions energy: -104.890 where: short stacking energy: -46.131 Base-Backbone interact. energy: -0.194 local terms energy: -67.164683 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -14.257 Dist. restrs. and SS energy: -0.000 (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: 56 Temperature: 1.200000 Total energy: -159.231174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.231174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.326138 (E_RNA) where: Base-Base interactions energy: -94.730 where: short stacking energy: -44.913 Base-Backbone interact. energy: -1.189 local terms energy: -63.406547 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -11.814 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: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -165.219446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.219446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.251626 (E_RNA) where: Base-Base interactions energy: -102.213 where: short stacking energy: -43.387 Base-Backbone interact. energy: -0.193 local terms energy: -62.845772 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -9.946 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -11.734 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -149.024382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.024382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.285909 (E_RNA) where: Base-Base interactions energy: -78.350 where: short stacking energy: -35.687 Base-Backbone interact. energy: -0.287 local terms energy: -70.649112 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -123.275888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.275888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.314283 (E_RNA) where: Base-Base interactions energy: -67.258 where: short stacking energy: -27.308 Base-Backbone interact. energy: -0.369 local terms energy: -55.687445 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -256.353333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.353333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.363275 (E_RNA) where: Base-Base interactions energy: -167.585 where: short stacking energy: -74.065 Base-Backbone interact. energy: -0.031 local terms energy: -88.747386 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -253.046201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.046201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.046201 (E_RNA) where: Base-Base interactions energy: -170.645 where: short stacking energy: -76.546 Base-Backbone interact. energy: -0.138 local terms energy: -82.262837 where: bonds (distance) C4'-P energy: -10.055 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -248.321516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.321516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.339243 (E_RNA) where: Base-Base interactions energy: -160.642 where: short stacking energy: -74.262 Base-Backbone interact. energy: -0.079 local terms energy: -87.618656 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -242.764989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.764989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.774123 (E_RNA) where: Base-Base interactions energy: -166.438 where: short stacking energy: -73.771 Base-Backbone interact. energy: -0.281 local terms energy: -76.055700 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -238.635116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.635116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.649912 (E_RNA) where: Base-Base interactions energy: -160.848 where: short stacking energy: -68.891 Base-Backbone interact. energy: -0.042 local terms energy: -77.759667 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -175.236306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.236306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.250198 (E_RNA) where: Base-Base interactions energy: -114.625 where: short stacking energy: -49.837 Base-Backbone interact. energy: 0.201 local terms energy: -60.825431 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -12.462 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -156.462167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.462167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.679376 (E_RNA) where: Base-Base interactions energy: -90.962 where: short stacking energy: -45.857 Base-Backbone interact. energy: -0.977 local terms energy: -64.740780 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -129.977435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.977435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.093712 (E_RNA) where: Base-Base interactions energy: -71.412 where: short stacking energy: -31.533 Base-Backbone interact. energy: -0.175 local terms energy: -58.507467 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -134.676476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.676476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.676476 (E_RNA) where: Base-Base interactions energy: -79.364 where: short stacking energy: -36.071 Base-Backbone interact. energy: -0.227 local terms energy: -55.086262 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -3.212 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -135.875422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.875422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.970899 (E_RNA) where: Base-Base interactions energy: -82.942 where: short stacking energy: -45.932 Base-Backbone interact. energy: -0.760 local terms energy: -52.269686 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -10.522 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -259.085272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.085272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.085272 (E_RNA) where: Base-Base interactions energy: -172.893 where: short stacking energy: -79.541 Base-Backbone interact. energy: -0.049 local terms energy: -86.142771 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -249.349216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.349216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.349216 (E_RNA) where: Base-Base interactions energy: -163.940 where: short stacking energy: -69.715 Base-Backbone interact. energy: -0.034 local terms energy: -85.375383 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -249.940023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.940023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.940023 (E_RNA) where: Base-Base interactions energy: -166.365 where: short stacking energy: -71.373 Base-Backbone interact. energy: -0.466 local terms energy: -83.108668 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -238.622272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.622272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.626286 (E_RNA) where: Base-Base interactions energy: -157.612 where: short stacking energy: -65.357 Base-Backbone interact. energy: -0.954 local terms energy: -80.060159 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -242.146056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.146056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.428645 (E_RNA) where: Base-Base interactions energy: -160.514 where: short stacking energy: -73.066 Base-Backbone interact. energy: -0.007 local terms energy: -81.907826 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -171.475204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.475204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.475204 (E_RNA) where: Base-Base interactions energy: -108.873 where: short stacking energy: -49.095 Base-Backbone interact. energy: -1.014 local terms energy: -61.587630 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -161.382855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.382855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.432853 (E_RNA) where: Base-Base interactions energy: -101.243 where: short stacking energy: -42.285 Base-Backbone interact. energy: -0.300 local terms energy: -59.889821 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -6.215 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -144.252467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.252467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.254498 (E_RNA) where: Base-Base interactions energy: -79.454 where: short stacking energy: -35.815 Base-Backbone interact. energy: -0.082 local terms energy: -64.718070 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -134.670657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.670657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.855893 (E_RNA) where: Base-Base interactions energy: -81.581 where: short stacking energy: -27.604 Base-Backbone interact. energy: -1.074 local terms energy: -52.200901 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: 2.883 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -159.603774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.603774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.612673 (E_RNA) where: Base-Base interactions energy: -97.343 where: short stacking energy: -47.733 Base-Backbone interact. energy: -0.211 local terms energy: -62.058964 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -10.657 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -11.116 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -259.732550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.732550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.831032 (E_RNA) where: Base-Base interactions energy: -171.261 where: short stacking energy: -76.503 Base-Backbone interact. energy: -0.001 local terms energy: -88.569316 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -24.659 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: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -244.960580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.960580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.962378 (E_RNA) where: Base-Base interactions energy: -158.593 where: short stacking energy: -69.543 Base-Backbone interact. energy: -0.376 local terms energy: -85.992754 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -248.698558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.698558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.698558 (E_RNA) where: Base-Base interactions energy: -162.857 where: short stacking energy: -72.222 Base-Backbone interact. energy: -0.591 local terms energy: -85.251151 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -238.873454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.873454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.913485 (E_RNA) where: Base-Base interactions energy: -149.377 where: short stacking energy: -58.961 Base-Backbone interact. energy: -0.915 local terms energy: -88.620962 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -235.638258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.638258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.638258 (E_RNA) where: Base-Base interactions energy: -152.756 where: short stacking energy: -71.237 Base-Backbone interact. energy: -0.404 local terms energy: -82.477705 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -169.994717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.994717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.018176 (E_RNA) where: Base-Base interactions energy: -100.576 where: short stacking energy: -47.015 Base-Backbone interact. energy: -0.149 local terms energy: -69.294029 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -10.305 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -168.928296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.928296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.994510 (E_RNA) where: Base-Base interactions energy: -105.076 where: short stacking energy: -45.889 Base-Backbone interact. energy: -0.708 local terms energy: -63.210968 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -7.382 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -12.504 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -157.056192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.056192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.073118 (E_RNA) where: Base-Base interactions energy: -93.698 where: short stacking energy: -48.903 Base-Backbone interact. energy: -0.038 local terms energy: -63.337120 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -137.356418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.356418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.356418 (E_RNA) where: Base-Base interactions energy: -84.922 where: short stacking energy: -41.698 Base-Backbone interact. energy: -0.434 local terms energy: -52.000137 where: bonds (distance) C4'-P energy: -6.654 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -134.663212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.663212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.041655 (E_RNA) where: Base-Base interactions energy: -78.055 where: short stacking energy: -37.658 Base-Backbone interact. energy: -0.686 local terms energy: -56.300417 where: bonds (distance) C4'-P energy: -10.303 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -261.057975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.057975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.093953 (E_RNA) where: Base-Base interactions energy: -171.558 where: short stacking energy: -76.135 Base-Backbone interact. energy: -0.291 local terms energy: -89.244867 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -254.127157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.127157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.127157 (E_RNA) where: Base-Base interactions energy: -170.595 where: short stacking energy: -76.682 Base-Backbone interact. energy: -0.005 local terms energy: -83.527311 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -245.972670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.972670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.972670 (E_RNA) where: Base-Base interactions energy: -163.921 where: short stacking energy: -70.884 Base-Backbone interact. energy: -1.674 local terms energy: -80.377403 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -239.334166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.334166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.334166 (E_RNA) where: Base-Base interactions energy: -157.210 where: short stacking energy: -66.231 Base-Backbone interact. energy: -0.000 local terms energy: -82.123730 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -200.632694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.632694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.674580 (E_RNA) where: Base-Base interactions energy: -118.975 where: short stacking energy: -56.926 Base-Backbone interact. energy: -0.513 local terms energy: -81.186937 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -239.605096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.605096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.605334 (E_RNA) where: Base-Base interactions energy: -164.590 where: short stacking energy: -73.094 Base-Backbone interact. energy: -0.012 local terms energy: -75.003196 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.200000 Total energy: -162.332096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.332096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.487278 (E_RNA) where: Base-Base interactions energy: -92.789 where: short stacking energy: -41.010 Base-Backbone interact. energy: -1.159 local terms energy: -68.538949 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -10.158 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: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -160.758475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.758475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.846187 (E_RNA) where: Base-Base interactions energy: -97.278 where: short stacking energy: -57.849 Base-Backbone interact. energy: -0.474 local terms energy: -63.093731 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -11.917 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -13.135 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -150.041858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.041858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.112477 (E_RNA) where: Base-Base interactions energy: -89.389 where: short stacking energy: -45.813 Base-Backbone interact. energy: -0.191 local terms energy: -60.532695 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -11.388 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -142.504365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.504365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.730389 (E_RNA) where: Base-Base interactions energy: -83.631 where: short stacking energy: -43.278 Base-Backbone interact. energy: -0.577 local terms energy: -58.521464 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -10.838 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -258.781647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.781647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.781647 (E_RNA) where: Base-Base interactions energy: -168.103 where: short stacking energy: -73.807 Base-Backbone interact. energy: -0.479 local terms energy: -90.199403 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -254.344396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.344396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.344396 (E_RNA) where: Base-Base interactions energy: -168.490 where: short stacking energy: -77.925 Base-Backbone interact. energy: -0.033 local terms energy: -85.821307 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -245.027524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.027524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.084975 (E_RNA) where: Base-Base interactions energy: -159.657 where: short stacking energy: -67.843 Base-Backbone interact. energy: -0.022 local terms energy: -85.405866 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -241.565315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.565315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.583928 (E_RNA) where: Base-Base interactions energy: -158.857 where: short stacking energy: -65.374 Base-Backbone interact. energy: -0.591 local terms energy: -82.136055 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -200.685361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.685361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.736597 (E_RNA) where: Base-Base interactions energy: -128.286 where: short stacking energy: -55.841 Base-Backbone interact. energy: -0.393 local terms energy: -72.058035 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -197.164975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.164975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.164975 (E_RNA) where: Base-Base interactions energy: -126.287 where: short stacking energy: -50.457 Base-Backbone interact. energy: 0.118 local terms energy: -70.996797 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 1.200000 Total energy: -171.025605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.025605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.025605 (E_RNA) where: Base-Base interactions energy: -111.290 where: short stacking energy: -33.933 Base-Backbone interact. energy: 0.205 local terms energy: -59.940562 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -153.850088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.850088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.949542 (E_RNA) where: Base-Base interactions energy: -90.611 where: short stacking energy: -40.752 Base-Backbone interact. energy: 1.373 local terms energy: -64.711463 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -163.756575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.756575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.816619 (E_RNA) where: Base-Base interactions energy: -99.675 where: short stacking energy: -43.461 Base-Backbone interact. energy: -0.057 local terms energy: -64.084848 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -11.912 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -130.534128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.534128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.669294 (E_RNA) where: Base-Base interactions energy: -86.718 where: short stacking energy: -34.792 Base-Backbone interact. energy: -0.267 local terms energy: -43.684726 where: bonds (distance) C4'-P energy: -8.698 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -7.993 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: 1.301 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -252.334912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.334912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.335537 (E_RNA) where: Base-Base interactions energy: -169.841 where: short stacking energy: -72.095 Base-Backbone interact. energy: -0.346 local terms energy: -82.148772 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -253.340887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.340887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.552850 (E_RNA) where: Base-Base interactions energy: -165.941 where: short stacking energy: -72.859 Base-Backbone interact. energy: -0.064 local terms energy: -87.547794 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -250.065523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.065523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.065523 (E_RNA) where: Base-Base interactions energy: -162.386 where: short stacking energy: -76.047 Base-Backbone interact. energy: -0.289 local terms energy: -87.390410 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -237.864830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.864830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.864830 (E_RNA) where: Base-Base interactions energy: -163.166 where: short stacking energy: -73.241 Base-Backbone interact. energy: -0.154 local terms energy: -74.544006 where: bonds (distance) C4'-P energy: -11.111 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -170.783203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.783203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.888889 (E_RNA) where: Base-Base interactions energy: -102.580 where: short stacking energy: -54.741 Base-Backbone interact. energy: -0.117 local terms energy: -68.191290 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -12.689 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -177.630829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.630829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.653746 (E_RNA) where: Base-Base interactions energy: -113.928 where: short stacking energy: -40.844 Base-Backbone interact. energy: -0.714 local terms energy: -63.011292 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -155.140575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.140575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.449758 (E_RNA) where: Base-Base interactions energy: -90.200 where: short stacking energy: -34.652 Base-Backbone interact. energy: -0.781 local terms energy: -64.468593 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -7.468 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -8.351 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: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -152.468309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.468309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.551467 (E_RNA) where: Base-Base interactions energy: -94.121 where: short stacking energy: -40.938 Base-Backbone interact. energy: 1.996 local terms energy: -60.425838 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -9.669 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -132.563053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.563053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.568894 (E_RNA) where: Base-Base interactions energy: -83.314 where: short stacking energy: -38.565 Base-Backbone interact. energy: -1.392 local terms energy: -47.862565 where: bonds (distance) C4'-P energy: -9.807 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -155.049098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.049098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.297649 (E_RNA) where: Base-Base interactions energy: -87.652 where: short stacking energy: -41.681 Base-Backbone interact. energy: -0.245 local terms energy: -67.401406 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -10.424 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: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -258.778297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.778297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.798297 (E_RNA) where: Base-Base interactions energy: -172.615 where: short stacking energy: -69.716 Base-Backbone interact. energy: -0.133 local terms energy: -86.050119 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -252.322426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.322426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.322426 (E_RNA) where: Base-Base interactions energy: -171.633 where: short stacking energy: -72.768 Base-Backbone interact. energy: 0.586 local terms energy: -81.275137 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -246.010715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.010715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.027003 (E_RNA) where: Base-Base interactions energy: -170.840 where: short stacking energy: -74.528 Base-Backbone interact. energy: -0.004 local terms energy: -75.183060 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -3.313 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -244.133915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.133915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.133915 (E_RNA) where: Base-Base interactions energy: -164.846 where: short stacking energy: -66.929 Base-Backbone interact. energy: -0.027 local terms energy: -79.261204 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: -0.000 (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: 63 Temperature: 1.100000 Total energy: -177.716012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.716012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.756504 (E_RNA) where: Base-Base interactions energy: -108.143 where: short stacking energy: -52.794 Base-Backbone interact. energy: -0.238 local terms energy: -69.374826 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -159.736883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.736883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.736883 (E_RNA) where: Base-Base interactions energy: -92.245 where: short stacking energy: -46.980 Base-Backbone interact. energy: 0.048 local terms energy: -67.539684 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -149.052341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.052341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.100034 (E_RNA) where: Base-Base interactions energy: -85.358 where: short stacking energy: -35.830 Base-Backbone interact. energy: -0.504 local terms energy: -63.238881 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -142.983351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.983351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.033112 (E_RNA) where: Base-Base interactions energy: -89.696 where: short stacking energy: -40.114 Base-Backbone interact. energy: 2.060 local terms energy: -55.397314 where: bonds (distance) C4'-P energy: -9.733 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -4.661 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -152.306707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.306707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.323164 (E_RNA) where: Base-Base interactions energy: -93.076 where: short stacking energy: -40.339 Base-Backbone interact. energy: -0.056 local terms energy: -59.191536 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -12.568 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -125.207133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.207133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.217800 (E_RNA) where: Base-Base interactions energy: -68.511 where: short stacking energy: -40.254 Base-Backbone interact. energy: -0.114 local terms energy: -56.593557 where: bonds (distance) C4'-P energy: -5.932 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -254.171451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.171451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.171451 (E_RNA) where: Base-Base interactions energy: -162.604 where: short stacking energy: -70.483 Base-Backbone interact. energy: -0.080 local terms energy: -91.487358 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -252.747009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.747009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.768812 (E_RNA) where: Base-Base interactions energy: -164.216 where: short stacking energy: -74.901 Base-Backbone interact. energy: 0.618 local terms energy: -89.170466 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -253.275756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.275756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.275756 (E_RNA) where: Base-Base interactions energy: -173.093 where: short stacking energy: -73.708 Base-Backbone interact. energy: -0.165 local terms energy: -80.017489 where: bonds (distance) C4'-P energy: -10.300 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -247.975614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.975614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.129000 (E_RNA) where: Base-Base interactions energy: -173.465 where: short stacking energy: -70.622 Base-Backbone interact. energy: -0.242 local terms energy: -74.421322 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -174.114739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.114739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.114739 (E_RNA) where: Base-Base interactions energy: -115.383 where: short stacking energy: -53.865 Base-Backbone interact. energy: -1.453 local terms energy: -57.279211 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -2.945 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -196.753845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.753845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.815984 (E_RNA) where: Base-Base interactions energy: -123.522 where: short stacking energy: -56.400 Base-Backbone interact. energy: -0.100 local terms energy: -73.194130 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -145.456015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.456015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.709598 (E_RNA) where: Base-Base interactions energy: -88.060 where: short stacking energy: -36.689 Base-Backbone interact. energy: 0.445 local terms energy: -58.094353 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -155.690776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.690776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.695790 (E_RNA) where: Base-Base interactions energy: -91.961 where: short stacking energy: -45.280 Base-Backbone interact. energy: -1.166 local terms energy: -62.569272 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -137.034346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.034346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.140996 (E_RNA) where: Base-Base interactions energy: -87.687 where: short stacking energy: -36.184 Base-Backbone interact. energy: 3.171 local terms energy: -52.625083 where: bonds (distance) C4'-P energy: -9.939 bonds (distance) P-C4' energy: -10.110 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -6.034 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -143.330879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.330879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.374586 (E_RNA) where: Base-Base interactions energy: -81.208 where: short stacking energy: -38.309 Base-Backbone interact. energy: -0.050 local terms energy: -62.115886 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -254.070242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.070242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.104758 (E_RNA) where: Base-Base interactions energy: -161.834 where: short stacking energy: -69.349 Base-Backbone interact. energy: -0.093 local terms energy: -92.178016 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -252.343031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.343031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.343031 (E_RNA) where: Base-Base interactions energy: -168.777 where: short stacking energy: -66.950 Base-Backbone interact. energy: -0.690 local terms energy: -82.875701 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -23.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -242.656775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.656775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.692121 (E_RNA) where: Base-Base interactions energy: -158.768 where: short stacking energy: -68.694 Base-Backbone interact. energy: -0.313 local terms energy: -83.611335 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -21.614 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -238.608022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.608022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.608022 (E_RNA) where: Base-Base interactions energy: -154.709 where: short stacking energy: -63.572 Base-Backbone interact. energy: -1.083 local terms energy: -82.816158 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -164.016900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.016900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.077066 (E_RNA) where: Base-Base interactions energy: -95.647 where: short stacking energy: -41.167 Base-Backbone interact. energy: -0.030 local terms energy: -68.400451 where: bonds (distance) C4'-P energy: -10.332 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -12.061 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -155.154792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.154792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.158438 (E_RNA) where: Base-Base interactions energy: -89.666 where: short stacking energy: -38.226 Base-Backbone interact. energy: -0.689 local terms energy: -64.803188 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -10.595 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -186.378061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.378061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.443134 (E_RNA) where: Base-Base interactions energy: -110.204 where: short stacking energy: -57.631 Base-Backbone interact. energy: -0.004 local terms energy: -76.235254 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -11.314 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -143.422843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.422843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.466745 (E_RNA) where: Base-Base interactions energy: -85.766 where: short stacking energy: -46.255 Base-Backbone interact. energy: -1.183 local terms energy: -56.518021 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -5.067 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -146.971661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.971661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.102376 (E_RNA) where: Base-Base interactions energy: -81.189 where: short stacking energy: -34.147 Base-Backbone interact. energy: 0.192 local terms energy: -66.104951 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -8.514 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: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -129.850882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.850882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.850882 (E_RNA) where: Base-Base interactions energy: -76.671 where: short stacking energy: -37.006 Base-Backbone interact. energy: -1.264 local terms energy: -51.915664 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -8.096 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -3.915 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -260.492448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.492448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.492448 (E_RNA) where: Base-Base interactions energy: -170.924 where: short stacking energy: -75.238 Base-Backbone interact. energy: -0.008 local terms energy: -89.560394 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -253.348125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.348125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.348125 (E_RNA) where: Base-Base interactions energy: -168.994 where: short stacking energy: -76.648 Base-Backbone interact. energy: -0.452 local terms energy: -83.902520 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -248.543575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.543575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.615359 (E_RNA) where: Base-Base interactions energy: -166.070 where: short stacking energy: -68.991 Base-Backbone interact. energy: -0.041 local terms energy: -82.504394 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -241.036087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.036087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.036087 (E_RNA) where: Base-Base interactions energy: -165.049 where: short stacking energy: -73.681 Base-Backbone interact. energy: -0.532 local terms energy: -75.454295 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -176.459582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.459582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.512095 (E_RNA) where: Base-Base interactions energy: -111.230 where: short stacking energy: -49.308 Base-Backbone interact. energy: -0.190 local terms energy: -65.092690 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -165.674408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.674408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.674408 (E_RNA) where: Base-Base interactions energy: -93.589 where: short stacking energy: -46.444 Base-Backbone interact. energy: -1.060 local terms energy: -71.026044 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -174.017832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.017832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.019229 (E_RNA) where: Base-Base interactions energy: -108.475 where: short stacking energy: -55.058 Base-Backbone interact. energy: -0.122 local terms energy: -65.421921 where: bonds (distance) C4'-P energy: -9.207 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -140.214996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.214996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.391285 (E_RNA) where: Base-Base interactions energy: -88.109 where: short stacking energy: -45.597 Base-Backbone interact. energy: 3.282 local terms energy: -55.564138 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -152.642373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.642373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.650339 (E_RNA) where: Base-Base interactions energy: -88.778 where: short stacking energy: -46.607 Base-Backbone interact. energy: -0.001 local terms energy: -63.870993 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -9.507 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -138.514238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.514238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.514238 (E_RNA) where: Base-Base interactions energy: -90.228 where: short stacking energy: -39.135 Base-Backbone interact. energy: -0.270 local terms energy: -48.016655 where: bonds (distance) C4'-P energy: -6.756 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -255.061893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.061893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.118657 (E_RNA) where: Base-Base interactions energy: -171.004 where: short stacking energy: -78.813 Base-Backbone interact. energy: -0.102 local terms energy: -84.012523 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -252.014109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.014109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.022378 (E_RNA) where: Base-Base interactions energy: -163.552 where: short stacking energy: -74.409 Base-Backbone interact. energy: -1.299 local terms energy: -87.171705 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -241.634198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.634198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.634198 (E_RNA) where: Base-Base interactions energy: -153.183 where: short stacking energy: -66.249 Base-Backbone interact. energy: -0.001 local terms energy: -88.449429 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -218.860370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.860370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.860370 (E_RNA) where: Base-Base interactions energy: -147.901 where: short stacking energy: -67.148 Base-Backbone interact. energy: -0.301 local terms energy: -70.658542 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -11.180 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -194.007772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.007772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.054497 (E_RNA) where: Base-Base interactions energy: -123.889 where: short stacking energy: -53.626 Base-Backbone interact. energy: 0.137 local terms energy: -70.302256 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -13.380 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -170.595465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.595465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.720477 (E_RNA) where: Base-Base interactions energy: -106.902 where: short stacking energy: -50.840 Base-Backbone interact. energy: -0.067 local terms energy: -63.751613 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -11.568 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -174.315273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.315273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.614548 (E_RNA) where: Base-Base interactions energy: -107.274 where: short stacking energy: -50.073 Base-Backbone interact. energy: -0.008 local terms energy: -67.332716 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -132.358686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.358686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.408070 (E_RNA) where: Base-Base interactions energy: -76.497 where: short stacking energy: -40.339 Base-Backbone interact. energy: -0.425 local terms energy: -55.485843 where: bonds (distance) C4'-P energy: -10.138 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -8.917 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -142.181693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.181693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.197420 (E_RNA) where: Base-Base interactions energy: -81.988 where: short stacking energy: -42.588 Base-Backbone interact. energy: -0.640 local terms energy: -59.569852 where: bonds (distance) C4'-P energy: -9.965 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -14.895 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -131.434387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.434387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.687301 (E_RNA) where: Base-Base interactions energy: -75.338 where: short stacking energy: -32.468 Base-Backbone interact. energy: -0.274 local terms energy: -56.075517 where: bonds (distance) C4'-P energy: -8.436 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -7.336 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -255.467287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.467287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.467287 (E_RNA) where: Base-Base interactions energy: -169.143 where: short stacking energy: -74.070 Base-Backbone interact. energy: -0.633 local terms energy: -85.691367 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -254.646476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.646476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.661695 (E_RNA) where: Base-Base interactions energy: -163.642 where: short stacking energy: -73.982 Base-Backbone interact. energy: -0.053 local terms energy: -90.966977 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -244.318055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.318055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.358413 (E_RNA) where: Base-Base interactions energy: -164.234 where: short stacking energy: -66.818 Base-Backbone interact. energy: -0.001 local terms energy: -80.123390 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -243.779869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.779869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.782025 (E_RNA) where: Base-Base interactions energy: -164.545 where: short stacking energy: -74.024 Base-Backbone interact. energy: -0.065 local terms energy: -79.172072 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -229.494543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.494543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.494543 (E_RNA) where: Base-Base interactions energy: -158.808 where: short stacking energy: -71.544 Base-Backbone interact. energy: 2.280 local terms energy: -72.966102 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -161.006259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.006259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.006259 (E_RNA) where: Base-Base interactions energy: -89.627 where: short stacking energy: -41.669 Base-Backbone interact. energy: -0.411 local terms energy: -70.968376 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -146.430845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.430845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.430845 (E_RNA) where: Base-Base interactions energy: -86.528 where: short stacking energy: -47.919 Base-Backbone interact. energy: -0.187 local terms energy: -59.715662 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -11.279 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -157.994917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.994917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.034958 (E_RNA) where: Base-Base interactions energy: -91.928 where: short stacking energy: -41.434 Base-Backbone interact. energy: -1.108 local terms energy: -64.998483 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -145.947255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.947255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.136784 (E_RNA) where: Base-Base interactions energy: -87.893 where: short stacking energy: -40.694 Base-Backbone interact. energy: -0.021 local terms energy: -58.222527 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -124.205473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.205473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.332780 (E_RNA) where: Base-Base interactions energy: -70.258 where: short stacking energy: -25.128 Base-Backbone interact. energy: 0.516 local terms energy: -54.591560 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -4.068 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -260.087791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.087791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.104812 (E_RNA) where: Base-Base interactions energy: -175.536 where: short stacking energy: -83.482 Base-Backbone interact. energy: -0.003 local terms energy: -84.565331 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -238.421057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.421057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.432909 (E_RNA) where: Base-Base interactions energy: -162.750 where: short stacking energy: -67.748 Base-Backbone interact. energy: -0.129 local terms energy: -75.553517 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -250.501393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.501393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.501393 (E_RNA) where: Base-Base interactions energy: -169.762 where: short stacking energy: -72.741 Base-Backbone interact. energy: -0.231 local terms energy: -80.507972 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -249.302520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.302520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.317069 (E_RNA) where: Base-Base interactions energy: -165.049 where: short stacking energy: -73.986 Base-Backbone interact. energy: -0.443 local terms energy: -83.825133 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -231.697451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.697451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.697451 (E_RNA) where: Base-Base interactions energy: -154.782 where: short stacking energy: -70.989 Base-Backbone interact. energy: -1.111 local terms energy: -75.804254 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -9.044 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -19.703 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -150.515996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.515996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.662433 (E_RNA) where: Base-Base interactions energy: -91.656 where: short stacking energy: -43.819 Base-Backbone interact. energy: -0.242 local terms energy: -58.764182 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -9.674 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -160.800306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.800306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.806779 (E_RNA) where: Base-Base interactions energy: -95.739 where: short stacking energy: -44.012 Base-Backbone interact. energy: -0.095 local terms energy: -64.972731 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -159.121624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.121624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.182646 (E_RNA) where: Base-Base interactions energy: -99.497 where: short stacking energy: -44.130 Base-Backbone interact. energy: -0.130 local terms energy: -59.555981 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -8.340 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -10.170 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -147.264514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.264514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.297572 (E_RNA) where: Base-Base interactions energy: -92.221 where: short stacking energy: -45.957 Base-Backbone interact. energy: -0.428 local terms energy: -54.649084 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -11.153 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -135.787769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.787769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.815183 (E_RNA) where: Base-Base interactions energy: -78.544 where: short stacking energy: -35.062 Base-Backbone interact. energy: -0.276 local terms energy: -56.995735 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -259.139455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.139455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.142323 (E_RNA) where: Base-Base interactions energy: -173.427 where: short stacking energy: -80.885 Base-Backbone interact. energy: -0.001 local terms energy: -85.714649 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -236.455327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.455327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.480035 (E_RNA) where: Base-Base interactions energy: -154.991 where: short stacking energy: -62.439 Base-Backbone interact. energy: -0.078 local terms energy: -81.411317 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -249.067448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.067448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.103211 (E_RNA) where: Base-Base interactions energy: -162.294 where: short stacking energy: -72.254 Base-Backbone interact. energy: -0.318 local terms energy: -86.490990 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -245.075693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.075693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.361600 (E_RNA) where: Base-Base interactions energy: -165.922 where: short stacking energy: -74.584 Base-Backbone interact. energy: -0.053 local terms energy: -79.386969 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -242.099031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.099031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.099031 (E_RNA) where: Base-Base interactions energy: -164.542 where: short stacking energy: -66.508 Base-Backbone interact. energy: -0.110 local terms energy: -77.447165 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -144.763589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.763589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.899084 (E_RNA) where: Base-Base interactions energy: -84.063 where: short stacking energy: -40.391 Base-Backbone interact. energy: -0.234 local terms energy: -60.602306 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -146.809444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.809444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.809444 (E_RNA) where: Base-Base interactions energy: -87.097 where: short stacking energy: -47.791 Base-Backbone interact. energy: -0.267 local terms energy: -59.445521 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -6.738 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -146.793054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.793054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.865869 (E_RNA) where: Base-Base interactions energy: -81.933 where: short stacking energy: -35.774 Base-Backbone interact. energy: -0.838 local terms energy: -64.094622 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -6.034 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -159.194528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.194528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.302271 (E_RNA) where: Base-Base interactions energy: -91.711 where: short stacking energy: -50.068 Base-Backbone interact. energy: -0.686 local terms energy: -66.905250 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -143.786536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.786536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.863355 (E_RNA) where: Base-Base interactions energy: -80.017 where: short stacking energy: -34.218 Base-Backbone interact. energy: -0.093 local terms energy: -63.752691 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -257.275050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.275050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.298052 (E_RNA) where: Base-Base interactions energy: -165.835 where: short stacking energy: -73.704 Base-Backbone interact. energy: -0.002 local terms energy: -91.461105 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -253.757082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.757082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.757082 (E_RNA) where: Base-Base interactions energy: -167.773 where: short stacking energy: -74.672 Base-Backbone interact. energy: -0.280 local terms energy: -85.704114 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -242.323141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.323141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.408815 (E_RNA) where: Base-Base interactions energy: -155.575 where: short stacking energy: -70.534 Base-Backbone interact. energy: -0.005 local terms energy: -86.828335 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -246.254341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.254341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.260653 (E_RNA) where: Base-Base interactions energy: -164.837 where: short stacking energy: -72.081 Base-Backbone interact. energy: -0.004 local terms energy: -81.420452 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -239.551138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.551138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.634783 (E_RNA) where: Base-Base interactions energy: -151.071 where: short stacking energy: -67.307 Base-Backbone interact. energy: -1.009 local terms energy: -87.554801 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -177.584552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.584552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.664253 (E_RNA) where: Base-Base interactions energy: -105.751 where: short stacking energy: -43.614 Base-Backbone interact. energy: -1.295 local terms energy: -70.618902 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -145.667043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.667043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.767263 (E_RNA) where: Base-Base interactions energy: -72.574 where: short stacking energy: -41.578 Base-Backbone interact. energy: -0.006 local terms energy: -73.187290 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -10.470 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -145.219619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.219619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.240888 (E_RNA) where: Base-Base interactions energy: -85.788 where: short stacking energy: -40.972 Base-Backbone interact. energy: -0.025 local terms energy: -59.426935 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -178.182090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.182090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.368490 (E_RNA) where: Base-Base interactions energy: -110.812 where: short stacking energy: -52.586 Base-Backbone interact. energy: -0.046 local terms energy: -67.511266 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -13.293 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -118.431318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.431318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.515866 (E_RNA) where: Base-Base interactions energy: -59.896 where: short stacking energy: -24.861 Base-Backbone interact. energy: -0.164 local terms energy: -58.455219 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -3.838 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -260.110616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.110616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.110616 (E_RNA) where: Base-Base interactions energy: -171.053 where: short stacking energy: -70.218 Base-Backbone interact. energy: -0.003 local terms energy: -89.054701 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -249.940842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.940842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.940842 (E_RNA) where: Base-Base interactions energy: -164.563 where: short stacking energy: -72.406 Base-Backbone interact. energy: -0.255 local terms energy: -85.122697 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -248.068154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.068154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.072004 (E_RNA) where: Base-Base interactions energy: -162.956 where: short stacking energy: -76.435 Base-Backbone interact. energy: -1.165 local terms energy: -83.951472 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -248.088659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.088659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.088659 (E_RNA) where: Base-Base interactions energy: -170.328 where: short stacking energy: -74.194 Base-Backbone interact. energy: -0.009 local terms energy: -77.752580 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -238.417669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.417669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.436894 (E_RNA) where: Base-Base interactions energy: -157.162 where: short stacking energy: -71.793 Base-Backbone interact. energy: -0.021 local terms energy: -81.254521 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -200.830003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.830003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.878132 (E_RNA) where: Base-Base interactions energy: -124.611 where: short stacking energy: -56.166 Base-Backbone interact. energy: -0.052 local terms energy: -76.214936 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -151.118184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.118184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.129403 (E_RNA) where: Base-Base interactions energy: -82.388 where: short stacking energy: -41.747 Base-Backbone interact. energy: -0.279 local terms energy: -68.462364 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -152.748556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.748556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.795480 (E_RNA) where: Base-Base interactions energy: -86.279 where: short stacking energy: -45.219 Base-Backbone interact. energy: -0.148 local terms energy: -66.368139 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -172.921446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.921446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.011558 (E_RNA) where: Base-Base interactions energy: -108.805 where: short stacking energy: -52.080 Base-Backbone interact. energy: -0.451 local terms energy: -63.755207 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -14.363 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -142.977559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.977559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.001476 (E_RNA) where: Base-Base interactions energy: -82.550 where: short stacking energy: -41.504 Base-Backbone interact. energy: -0.203 local terms energy: -60.247692 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -7.015 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -252.020524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.020524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.020524 (E_RNA) where: Base-Base interactions energy: -167.181 where: short stacking energy: -71.504 Base-Backbone interact. energy: -0.004 local terms energy: -84.835931 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -260.027449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.027449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.057728 (E_RNA) where: Base-Base interactions energy: -175.967 where: short stacking energy: -75.871 Base-Backbone interact. energy: -0.002 local terms energy: -84.089091 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -230.123723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.123723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.123723 (E_RNA) where: Base-Base interactions energy: -149.685 where: short stacking energy: -63.520 Base-Backbone interact. energy: -0.194 local terms energy: -80.244700 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -246.330132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.330132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.330262 (E_RNA) where: Base-Base interactions energy: -161.886 where: short stacking energy: -64.843 Base-Backbone interact. energy: -0.013 local terms energy: -84.431546 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -237.019906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.019906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.019906 (E_RNA) where: Base-Base interactions energy: -156.010 where: short stacking energy: -72.158 Base-Backbone interact. energy: -0.613 local terms energy: -80.396814 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -169.952346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.952346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.952346 (E_RNA) where: Base-Base interactions energy: -105.106 where: short stacking energy: -43.493 Base-Backbone interact. energy: -0.080 local terms energy: -64.765700 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -4.517 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 1.200000 Total energy: -165.940627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.940627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.961188 (E_RNA) where: Base-Base interactions energy: -106.858 where: short stacking energy: -50.817 Base-Backbone interact. energy: -0.181 local terms energy: -58.922193 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -11.481 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -151.783953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.783953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.783953 (E_RNA) where: Base-Base interactions energy: -80.837 where: short stacking energy: -45.067 Base-Backbone interact. energy: -1.211 local terms energy: -69.735553 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -144.131851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.131851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.166466 (E_RNA) where: Base-Base interactions energy: -85.043 where: short stacking energy: -48.443 Base-Backbone interact. energy: -0.177 local terms energy: -58.946029 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -9.361 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -142.583364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.583364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.619842 (E_RNA) where: Base-Base interactions energy: -76.690 where: short stacking energy: -35.699 Base-Backbone interact. energy: -0.551 local terms energy: -65.378143 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -4.765 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -257.207009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.207009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.207009 (E_RNA) where: Base-Base interactions energy: -168.876 where: short stacking energy: -75.671 Base-Backbone interact. energy: -0.058 local terms energy: -88.273490 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -244.114379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.114379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.221845 (E_RNA) where: Base-Base interactions energy: -164.050 where: short stacking energy: -73.023 Base-Backbone interact. energy: -0.161 local terms energy: -80.011390 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -246.173906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.173906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.181383 (E_RNA) where: Base-Base interactions energy: -168.232 where: short stacking energy: -77.347 Base-Backbone interact. energy: -0.006 local terms energy: -77.943230 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -22.828 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: 74 Temperature: 1.050000 Total energy: -248.907553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.907553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.919014 (E_RNA) where: Base-Base interactions energy: -167.359 where: short stacking energy: -67.355 Base-Backbone interact. energy: -0.252 local terms energy: -81.308413 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -11.009 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -237.156028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.156028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.156028 (E_RNA) where: Base-Base interactions energy: -158.239 where: short stacking energy: -66.930 Base-Backbone interact. energy: -1.698 local terms energy: -77.219231 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -4.498 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -160.070065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.070065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.070065 (E_RNA) where: Base-Base interactions energy: -93.397 where: short stacking energy: -50.375 Base-Backbone interact. energy: -0.042 local terms energy: -66.631329 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -12.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -177.242701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.242701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.281781 (E_RNA) where: Base-Base interactions energy: -115.390 where: short stacking energy: -43.473 Base-Backbone interact. energy: -0.118 local terms energy: -61.773508 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -153.869402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.869402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.903371 (E_RNA) where: Base-Base interactions energy: -90.819 where: short stacking energy: -43.956 Base-Backbone interact. energy: -0.555 local terms energy: -62.528433 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -10.522 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -134.222356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.222356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.409402 (E_RNA) where: Base-Base interactions energy: -74.606 where: short stacking energy: -34.203 Base-Backbone interact. energy: -0.697 local terms energy: -59.106772 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -141.710153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.710153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.746923 (E_RNA) where: Base-Base interactions energy: -85.564 where: short stacking energy: -38.593 Base-Backbone interact. energy: -0.076 local terms energy: -56.107363 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -4.452 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -259.202906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.202906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.245733 (E_RNA) where: Base-Base interactions energy: -174.128 where: short stacking energy: -74.800 Base-Backbone interact. energy: -0.066 local terms energy: -85.051613 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -251.619618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.619618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.753585 (E_RNA) where: Base-Base interactions energy: -164.024 where: short stacking energy: -75.952 Base-Backbone interact. energy: -0.031 local terms energy: -87.698724 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -237.580207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.580207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.600717 (E_RNA) where: Base-Base interactions energy: -155.422 where: short stacking energy: -69.225 Base-Backbone interact. energy: -0.215 local terms energy: -81.964148 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -246.058001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.058001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.082868 (E_RNA) where: Base-Base interactions energy: -163.684 where: short stacking energy: -69.449 Base-Backbone interact. energy: -0.588 local terms energy: -81.810614 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -241.474485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.474485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.474485 (E_RNA) where: Base-Base interactions energy: -161.911 where: short stacking energy: -65.491 Base-Backbone interact. energy: -0.552 local terms energy: -79.011378 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -179.995697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.995697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.030253 (E_RNA) where: Base-Base interactions energy: -112.113 where: short stacking energy: -52.985 Base-Backbone interact. energy: -0.040 local terms energy: -67.876697 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -11.965 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -140.375192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.375192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.424660 (E_RNA) where: Base-Base interactions energy: -71.228 where: short stacking energy: -40.914 Base-Backbone interact. energy: -0.644 local terms energy: -68.552433 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -8.053 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -151.189030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.189030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.238315 (E_RNA) where: Base-Base interactions energy: -85.724 where: short stacking energy: -39.786 Base-Backbone interact. energy: -0.049 local terms energy: -65.465392 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -3.578 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -152.758442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.758442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.790269 (E_RNA) where: Base-Base interactions energy: -98.747 where: short stacking energy: -37.737 Base-Backbone interact. energy: -0.118 local terms energy: -53.925124 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -10.335 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -10.181 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -89.056327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.056327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.490889 (E_RNA) where: Base-Base interactions energy: -47.605 where: short stacking energy: -21.284 Base-Backbone interact. energy: 0.408 local terms energy: -44.293610 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -9.732 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: -2.322 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -258.551405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.551405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.671590 (E_RNA) where: Base-Base interactions energy: -169.575 where: short stacking energy: -76.579 Base-Backbone interact. energy: -0.103 local terms energy: -88.993818 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -256.037905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.037905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.037905 (E_RNA) where: Base-Base interactions energy: -169.622 where: short stacking energy: -76.234 Base-Backbone interact. energy: -0.021 local terms energy: -86.394950 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -244.986602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.986602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.996008 (E_RNA) where: Base-Base interactions energy: -165.159 where: short stacking energy: -68.837 Base-Backbone interact. energy: -0.281 local terms energy: -79.556170 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -231.641552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.641552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.644259 (E_RNA) where: Base-Base interactions energy: -167.472 where: short stacking energy: -75.674 Base-Backbone interact. energy: -0.060 local terms energy: -64.112277 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -238.611834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.611834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.614486 (E_RNA) where: Base-Base interactions energy: -155.636 where: short stacking energy: -69.421 Base-Backbone interact. energy: -0.208 local terms energy: -82.770792 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -164.142469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.142469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.142469 (E_RNA) where: Base-Base interactions energy: -97.312 where: short stacking energy: -42.070 Base-Backbone interact. energy: -0.557 local terms energy: -66.273922 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -151.841266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.841266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.867148 (E_RNA) where: Base-Base interactions energy: -87.712 where: short stacking energy: -35.727 Base-Backbone interact. energy: -0.015 local terms energy: -64.140361 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -2.767 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -147.611953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.611953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.651479 (E_RNA) where: Base-Base interactions energy: -91.675 where: short stacking energy: -43.532 Base-Backbone interact. energy: -0.105 local terms energy: -55.871268 where: bonds (distance) C4'-P energy: -8.197 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -137.921289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.921289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.978193 (E_RNA) where: Base-Base interactions energy: -77.054 where: short stacking energy: -35.660 Base-Backbone interact. energy: -0.904 local terms energy: -60.020013 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -132.682121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.682121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.682121 (E_RNA) where: Base-Base interactions energy: -80.079 where: short stacking energy: -40.310 Base-Backbone interact. energy: -0.265 local terms energy: -52.338242 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -11.428 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -261.761564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.761564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.761564 (E_RNA) where: Base-Base interactions energy: -171.386 where: short stacking energy: -76.001 Base-Backbone interact. energy: -0.049 local terms energy: -90.325772 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -245.695168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.695168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.711792 (E_RNA) where: Base-Base interactions energy: -163.174 where: short stacking energy: -69.527 Base-Backbone interact. energy: -0.114 local terms energy: -82.424458 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -243.981746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.981746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.020470 (E_RNA) where: Base-Base interactions energy: -166.425 where: short stacking energy: -77.289 Base-Backbone interact. energy: 0.081 local terms energy: -77.675837 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -247.041391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.041391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.041391 (E_RNA) where: Base-Base interactions energy: -163.286 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.284 local terms energy: -83.471573 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -237.252926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.252926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.252926 (E_RNA) where: Base-Base interactions energy: -160.609 where: short stacking energy: -72.363 Base-Backbone interact. energy: -0.661 local terms energy: -75.982633 where: bonds (distance) C4'-P energy: -9.397 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -160.529018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.529018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.641390 (E_RNA) where: Base-Base interactions energy: -99.298 where: short stacking energy: -50.105 Base-Backbone interact. energy: 0.215 local terms energy: -61.558439 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -9.756 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -11.990 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -160.145182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.145182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.163785 (E_RNA) where: Base-Base interactions energy: -91.801 where: short stacking energy: -43.128 Base-Backbone interact. energy: -0.199 local terms energy: -68.163418 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -11.528 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -138.482583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.482583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.484118 (E_RNA) where: Base-Base interactions energy: -83.019 where: short stacking energy: -32.794 Base-Backbone interact. energy: -0.148 local terms energy: -55.317018 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -142.757210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.757210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.792661 (E_RNA) where: Base-Base interactions energy: -87.187 where: short stacking energy: -41.891 Base-Backbone interact. energy: -0.205 local terms energy: -55.399910 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -11.073 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -128.013627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.013627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.369703 (E_RNA) where: Base-Base interactions energy: -76.809 where: short stacking energy: -32.789 Base-Backbone interact. energy: -0.082 local terms energy: -51.478460 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -10.761 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -3.039 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: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -261.367083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.367083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.367083 (E_RNA) where: Base-Base interactions energy: -173.632 where: short stacking energy: -75.280 Base-Backbone interact. energy: -0.632 local terms energy: -87.102428 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -246.175305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.175305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.175305 (E_RNA) where: Base-Base interactions energy: -166.329 where: short stacking energy: -73.188 Base-Backbone interact. energy: -0.463 local terms energy: -79.382489 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -245.220275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.220275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.280261 (E_RNA) where: Base-Base interactions energy: -170.629 where: short stacking energy: -74.362 Base-Backbone interact. energy: -0.001 local terms energy: -74.650116 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -247.160948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.160948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.180164 (E_RNA) where: Base-Base interactions energy: -169.108 where: short stacking energy: -71.329 Base-Backbone interact. energy: -0.033 local terms energy: -78.038964 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -240.305576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.305576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.305576 (E_RNA) where: Base-Base interactions energy: -156.414 where: short stacking energy: -74.316 Base-Backbone interact. energy: -0.172 local terms energy: -83.719195 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -165.856273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.856273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.907554 (E_RNA) where: Base-Base interactions energy: -110.684 where: short stacking energy: -48.170 Base-Backbone interact. energy: -1.051 local terms energy: -54.172610 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -11.141 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -8.452 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -147.728889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.728889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.728889 (E_RNA) where: Base-Base interactions energy: -88.478 where: short stacking energy: -45.311 Base-Backbone interact. energy: 0.965 local terms energy: -60.215900 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -8.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -137.083975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.083975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.083975 (E_RNA) where: Base-Base interactions energy: -83.302 where: short stacking energy: -38.434 Base-Backbone interact. energy: -0.249 local terms energy: -53.533172 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -10.564 flat angles P-C4'-P energy: -1.526 tors. eta vs tors. theta energy: -10.951 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -149.656436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.656436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.656436 (E_RNA) where: Base-Base interactions energy: -83.929 where: short stacking energy: -33.474 Base-Backbone interact. energy: -0.463 local terms energy: -65.264658 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -7.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -141.178762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.178762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.242884 (E_RNA) where: Base-Base interactions energy: -84.765 where: short stacking energy: -39.290 Base-Backbone interact. energy: -0.021 local terms energy: -56.456370 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -254.367877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.367877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.368043 (E_RNA) where: Base-Base interactions energy: -167.330 where: short stacking energy: -72.081 Base-Backbone interact. energy: -0.178 local terms energy: -86.860353 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -252.705812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.705812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.706835 (E_RNA) where: Base-Base interactions energy: -165.321 where: short stacking energy: -75.038 Base-Backbone interact. energy: -0.042 local terms energy: -87.343799 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -24.019 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: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -250.532017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.532017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.532017 (E_RNA) where: Base-Base interactions energy: -160.499 where: short stacking energy: -68.209 Base-Backbone interact. energy: -0.039 local terms energy: -89.994022 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -243.809029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.809029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.880320 (E_RNA) where: Base-Base interactions energy: -162.261 where: short stacking energy: -73.027 Base-Backbone interact. energy: -0.325 local terms energy: -81.294433 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -233.984935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.984935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.053150 (E_RNA) where: Base-Base interactions energy: -148.547 where: short stacking energy: -63.548 Base-Backbone interact. energy: -0.653 local terms energy: -84.852981 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -183.206268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.206268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.207686 (E_RNA) where: Base-Base interactions energy: -107.946 where: short stacking energy: -47.534 Base-Backbone interact. energy: -0.238 local terms energy: -75.023913 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -166.449235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.449235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.686294 (E_RNA) where: Base-Base interactions energy: -97.449 where: short stacking energy: -49.783 Base-Backbone interact. energy: 0.287 local terms energy: -69.524735 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -12.100 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -170.395225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.395225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.419608 (E_RNA) where: Base-Base interactions energy: -97.065 where: short stacking energy: -44.882 Base-Backbone interact. energy: -0.068 local terms energy: -73.287242 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -141.557911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.557911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.627205 (E_RNA) where: Base-Base interactions energy: -79.643 where: short stacking energy: -40.965 Base-Backbone interact. energy: -0.061 local terms energy: -61.923995 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -7.907 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -125.869024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.869024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.869024 (E_RNA) where: Base-Base interactions energy: -77.427 where: short stacking energy: -37.060 Base-Backbone interact. energy: -0.194 local terms energy: -48.248440 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -9.483 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -6.878 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -258.235042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.235042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.254490 (E_RNA) where: Base-Base interactions energy: -169.972 where: short stacking energy: -73.053 Base-Backbone interact. energy: -0.072 local terms energy: -88.210453 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -254.466828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.466828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.466828 (E_RNA) where: Base-Base interactions energy: -167.633 where: short stacking energy: -69.136 Base-Backbone interact. energy: -0.520 local terms energy: -86.313767 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -250.277105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.277105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.277105 (E_RNA) where: Base-Base interactions energy: -172.081 where: short stacking energy: -73.995 Base-Backbone interact. energy: -0.179 local terms energy: -78.016599 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -256.110649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.110649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.110649 (E_RNA) where: Base-Base interactions energy: -163.716 where: short stacking energy: -71.844 Base-Backbone interact. energy: -0.221 local terms energy: -92.173937 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -206.919205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.919205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.932673 (E_RNA) where: Base-Base interactions energy: -130.791 where: short stacking energy: -66.383 Base-Backbone interact. energy: -0.118 local terms energy: -76.024272 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -163.152498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.152498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.240087 (E_RNA) where: Base-Base interactions energy: -96.547 where: short stacking energy: -40.973 Base-Backbone interact. energy: -0.806 local terms energy: -65.887043 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -10.410 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -167.726074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.726074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.913963 (E_RNA) where: Base-Base interactions energy: -97.315 where: short stacking energy: -36.445 Base-Backbone interact. energy: -0.821 local terms energy: -69.778209 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -11.692 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -156.955516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.955516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.993725 (E_RNA) where: Base-Base interactions energy: -90.659 where: short stacking energy: -50.389 Base-Backbone interact. energy: -0.425 local terms energy: -65.910404 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -158.332838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.332838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.359726 (E_RNA) where: Base-Base interactions energy: -89.629 where: short stacking energy: -42.212 Base-Backbone interact. energy: -0.108 local terms energy: -68.623266 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -139.397126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.397126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.532146 (E_RNA) where: Base-Base interactions energy: -87.406 where: short stacking energy: -42.217 Base-Backbone interact. energy: -0.125 local terms energy: -52.001515 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -8.860 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -9.507 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -257.820802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.820802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.820802 (E_RNA) where: Base-Base interactions energy: -179.130 where: short stacking energy: -73.114 Base-Backbone interact. energy: -0.491 local terms energy: -78.199788 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -255.966160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.966160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.039414 (E_RNA) where: Base-Base interactions energy: -170.694 where: short stacking energy: -72.767 Base-Backbone interact. energy: -0.004 local terms energy: -85.341763 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -250.149531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.149531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.151566 (E_RNA) where: Base-Base interactions energy: -165.494 where: short stacking energy: -74.378 Base-Backbone interact. energy: -0.072 local terms energy: -84.585709 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -240.549801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.549801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.674691 (E_RNA) where: Base-Base interactions energy: -160.849 where: short stacking energy: -67.125 Base-Backbone interact. energy: -0.003 local terms energy: -79.823153 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -220.564957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.564957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.657331 (E_RNA) where: Base-Base interactions energy: -142.152 where: short stacking energy: -65.734 Base-Backbone interact. energy: -0.007 local terms energy: -78.498152 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -167.604750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.604750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.783264 (E_RNA) where: Base-Base interactions energy: -97.555 where: short stacking energy: -55.110 Base-Backbone interact. energy: -0.122 local terms energy: -70.106547 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -186.064897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.064897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.064897 (E_RNA) where: Base-Base interactions energy: -113.641 where: short stacking energy: -52.206 Base-Backbone interact. energy: -0.815 local terms energy: -71.609020 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -153.948547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.948547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.024648 (E_RNA) where: Base-Base interactions energy: -89.385 where: short stacking energy: -45.295 Base-Backbone interact. energy: -0.363 local terms energy: -64.277004 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -132.051068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.051068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.190661 (E_RNA) where: Base-Base interactions energy: -76.214 where: short stacking energy: -34.020 Base-Backbone interact. energy: -0.138 local terms energy: -55.838656 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -123.866089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.866089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.866089 (E_RNA) where: Base-Base interactions energy: -89.867 where: short stacking energy: -33.529 Base-Backbone interact. energy: -0.334 local terms energy: -33.665227 where: bonds (distance) C4'-P energy: -6.068 bonds (distance) P-C4' energy: -6.917 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -242.737105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.737105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.737105 (E_RNA) where: Base-Base interactions energy: -155.784 where: short stacking energy: -68.928 Base-Backbone interact. energy: -0.579 local terms energy: -86.373598 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -255.641688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.641688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.641688 (E_RNA) where: Base-Base interactions energy: -165.604 where: short stacking energy: -76.786 Base-Backbone interact. energy: -0.005 local terms energy: -90.032570 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -241.202307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.202307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.251908 (E_RNA) where: Base-Base interactions energy: -156.145 where: short stacking energy: -65.362 Base-Backbone interact. energy: 0.242 local terms energy: -85.348840 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -237.536785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.536785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.586685 (E_RNA) where: Base-Base interactions energy: -160.267 where: short stacking energy: -64.913 Base-Backbone interact. energy: -0.005 local terms energy: -77.314014 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -174.208359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.208359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.208359 (E_RNA) where: Base-Base interactions energy: -111.082 where: short stacking energy: -56.478 Base-Backbone interact. energy: -0.635 local terms energy: -62.491293 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -9.571 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -239.354170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.354170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.417289 (E_RNA) where: Base-Base interactions energy: -160.491 where: short stacking energy: -70.491 Base-Backbone interact. energy: -0.004 local terms energy: -78.922093 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -173.082154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.082154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.104576 (E_RNA) where: Base-Base interactions energy: -99.115 where: short stacking energy: -45.169 Base-Backbone interact. energy: -0.378 local terms energy: -73.611622 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -12.892 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -156.202710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.202710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.245692 (E_RNA) where: Base-Base interactions energy: -93.924 where: short stacking energy: -39.420 Base-Backbone interact. energy: -0.473 local terms energy: -61.848242 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -143.276340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.276340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.459593 (E_RNA) where: Base-Base interactions energy: -85.968 where: short stacking energy: -35.821 Base-Backbone interact. energy: -0.344 local terms energy: -57.147704 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -8.363 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -125.110544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.110544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.205174 (E_RNA) where: Base-Base interactions energy: -71.805 where: short stacking energy: -36.399 Base-Backbone interact. energy: 0.369 local terms energy: -53.769185 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -3.254 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -246.397358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.397358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.671871 (E_RNA) where: Base-Base interactions energy: -161.686 where: short stacking energy: -67.153 Base-Backbone interact. energy: -0.174 local terms energy: -84.811477 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -18.941 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: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -258.611007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.611007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.611007 (E_RNA) where: Base-Base interactions energy: -172.198 where: short stacking energy: -76.412 Base-Backbone interact. energy: -0.093 local terms energy: -86.319036 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -251.593624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.593624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.605423 (E_RNA) where: Base-Base interactions energy: -166.950 where: short stacking energy: -67.916 Base-Backbone interact. energy: -0.083 local terms energy: -84.572240 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -225.846918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.846918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.912107 (E_RNA) where: Base-Base interactions energy: -146.563 where: short stacking energy: -62.645 Base-Backbone interact. energy: -0.024 local terms energy: -79.324963 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -181.995314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.995314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.050058 (E_RNA) where: Base-Base interactions energy: -111.569 where: short stacking energy: -58.062 Base-Backbone interact. energy: -0.027 local terms energy: -70.453859 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -8.581 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -229.939681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.939681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.277664 (E_RNA) where: Base-Base interactions energy: -163.401 where: short stacking energy: -74.078 Base-Backbone interact. energy: -0.072 local terms energy: -66.804371 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -10.461 flat angles C4'-P-C4' energy: -7.695 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -183.099483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.099483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.165194 (E_RNA) where: Base-Base interactions energy: -107.940 where: short stacking energy: -46.277 Base-Backbone interact. energy: -0.296 local terms energy: -74.929404 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -147.075231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.075231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.075231 (E_RNA) where: Base-Base interactions energy: -88.037 where: short stacking energy: -39.005 Base-Backbone interact. energy: -0.587 local terms energy: -58.451375 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -11.432 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -162.507678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.507678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.516663 (E_RNA) where: Base-Base interactions energy: -103.609 where: short stacking energy: -43.312 Base-Backbone interact. energy: -0.259 local terms energy: -58.648618 where: bonds (distance) C4'-P energy: -9.351 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -158.108175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.108175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.135262 (E_RNA) where: Base-Base interactions energy: -93.673 where: short stacking energy: -46.851 Base-Backbone interact. energy: 1.044 local terms energy: -65.506252 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -11.810 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -260.631335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.631335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.660092 (E_RNA) where: Base-Base interactions energy: -174.334 where: short stacking energy: -75.407 Base-Backbone interact. energy: -0.110 local terms energy: -86.216700 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -241.124435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.124435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.124435 (E_RNA) where: Base-Base interactions energy: -161.199 where: short stacking energy: -66.404 Base-Backbone interact. energy: -0.473 local terms energy: -79.452923 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -254.939887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.939887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.939887 (E_RNA) where: Base-Base interactions energy: -166.522 where: short stacking energy: -71.047 Base-Backbone interact. energy: -0.052 local terms energy: -88.365005 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -239.328526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.328526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.328526 (E_RNA) where: Base-Base interactions energy: -149.539 where: short stacking energy: -63.815 Base-Backbone interact. energy: -1.422 local terms energy: -88.367492 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -238.556738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.556738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.556738 (E_RNA) where: Base-Base interactions energy: -161.565 where: short stacking energy: -69.386 Base-Backbone interact. energy: -0.102 local terms energy: -76.889855 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -162.452846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.452846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.452848 (E_RNA) where: Base-Base interactions energy: -107.551 where: short stacking energy: -43.603 Base-Backbone interact. energy: 1.661 local terms energy: -56.563040 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -3.667 tors. eta vs tors. theta energy: -9.734 Dist. restrs. and SS energy: 0.000 (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: 84 Temperature: 1.200000 Total energy: -182.138789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.138789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.138789 (E_RNA) where: Base-Base interactions energy: -106.127 where: short stacking energy: -45.335 Base-Backbone interact. energy: -0.035 local terms energy: -75.976824 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -137.491371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.491371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.536376 (E_RNA) where: Base-Base interactions energy: -80.287 where: short stacking energy: -35.874 Base-Backbone interact. energy: -0.074 local terms energy: -57.175703 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -8.184 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -141.192065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.192065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.322999 (E_RNA) where: Base-Base interactions energy: -75.284 where: short stacking energy: -29.602 Base-Backbone interact. energy: 0.244 local terms energy: -66.282269 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -7.985 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: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -141.814742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.814742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.930907 (E_RNA) where: Base-Base interactions energy: -82.903 where: short stacking energy: -33.470 Base-Backbone interact. energy: -1.026 local terms energy: -58.001900 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -10.866 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -9.085 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -263.229046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.229046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.229046 (E_RNA) where: Base-Base interactions energy: -174.348 where: short stacking energy: -72.617 Base-Backbone interact. energy: -0.909 local terms energy: -87.971975 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -251.599243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.599243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.599243 (E_RNA) where: Base-Base interactions energy: -171.024 where: short stacking energy: -76.615 Base-Backbone interact. energy: -0.044 local terms energy: -80.530856 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -241.784689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.784689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.784689 (E_RNA) where: Base-Base interactions energy: -164.868 where: short stacking energy: -72.019 Base-Backbone interact. energy: -0.062 local terms energy: -76.854831 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -244.667005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.667005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.684075 (E_RNA) where: Base-Base interactions energy: -161.848 where: short stacking energy: -69.522 Base-Backbone interact. energy: -0.101 local terms energy: -82.735643 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -233.376165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.376165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.391251 (E_RNA) where: Base-Base interactions energy: -149.513 where: short stacking energy: -63.323 Base-Backbone interact. energy: -0.516 local terms energy: -83.361921 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -165.931806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.931806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.931806 (E_RNA) where: Base-Base interactions energy: -100.975 where: short stacking energy: -44.726 Base-Backbone interact. energy: -2.703 local terms energy: -62.254022 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -9.652 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -10.437 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -151.340837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.340837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.346698 (E_RNA) where: Base-Base interactions energy: -92.180 where: short stacking energy: -40.791 Base-Backbone interact. energy: -0.522 local terms energy: -58.643933 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -9.919 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -156.030168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.030168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.030168 (E_RNA) where: Base-Base interactions energy: -93.643 where: short stacking energy: -49.946 Base-Backbone interact. energy: -0.693 local terms energy: -61.693499 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -146.457107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.457107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.779471 (E_RNA) where: Base-Base interactions energy: -81.121 where: short stacking energy: -43.702 Base-Backbone interact. energy: 0.232 local terms energy: -65.890969 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -8.356 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -141.667234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.667234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.770732 (E_RNA) where: Base-Base interactions energy: -74.313 where: short stacking energy: -33.096 Base-Backbone interact. energy: -0.485 local terms energy: -66.973524 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -255.680474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.680474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.780565 (E_RNA) where: Base-Base interactions energy: -173.458 where: short stacking energy: -73.597 Base-Backbone interact. energy: -0.070 local terms energy: -82.252830 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -24.484 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: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -255.351704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.351704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.351704 (E_RNA) where: Base-Base interactions energy: -168.961 where: short stacking energy: -72.320 Base-Backbone interact. energy: -0.298 local terms energy: -86.093320 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -245.521612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.521612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.546778 (E_RNA) where: Base-Base interactions energy: -164.552 where: short stacking energy: -73.746 Base-Backbone interact. energy: -0.002 local terms energy: -80.993453 where: bonds (distance) C4'-P energy: -10.589 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -249.904114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.904114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.904114 (E_RNA) where: Base-Base interactions energy: -165.081 where: short stacking energy: -73.734 Base-Backbone interact. energy: -0.653 local terms energy: -84.169947 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -239.831292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.831292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.846858 (E_RNA) where: Base-Base interactions energy: -162.418 where: short stacking energy: -73.337 Base-Backbone interact. energy: -0.161 local terms energy: -77.268198 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -151.987918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.987918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.999090 (E_RNA) where: Base-Base interactions energy: -90.896 where: short stacking energy: -50.251 Base-Backbone interact. energy: -0.552 local terms energy: -60.550383 where: bonds (distance) C4'-P energy: -10.515 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -156.109911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.109911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.109911 (E_RNA) where: Base-Base interactions energy: -87.467 where: short stacking energy: -45.083 Base-Backbone interact. energy: -0.772 local terms energy: -67.870632 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -13.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -146.868180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.868180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.914176 (E_RNA) where: Base-Base interactions energy: -87.465 where: short stacking energy: -45.013 Base-Backbone interact. energy: -0.296 local terms energy: -59.152677 where: bonds (distance) C4'-P energy: -9.720 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -6.790 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -134.564567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.564567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.564567 (E_RNA) where: Base-Base interactions energy: -77.207 where: short stacking energy: -37.252 Base-Backbone interact. energy: -0.361 local terms energy: -56.996861 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -138.184918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.184918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.237577 (E_RNA) where: Base-Base interactions energy: -82.858 where: short stacking energy: -33.615 Base-Backbone interact. energy: -0.010 local terms energy: -55.369747 where: bonds (distance) C4'-P energy: -9.558 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -261.809659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.809659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.812526 (E_RNA) where: Base-Base interactions energy: -175.497 where: short stacking energy: -75.471 Base-Backbone interact. energy: -0.300 local terms energy: -86.015160 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -252.167782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.167782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.230402 (E_RNA) where: Base-Base interactions energy: -169.152 where: short stacking energy: -76.397 Base-Backbone interact. energy: -0.527 local terms energy: -82.551445 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -248.215136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.215136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.229773 (E_RNA) where: Base-Base interactions energy: -166.139 where: short stacking energy: -72.322 Base-Backbone interact. energy: -0.054 local terms energy: -82.036493 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -241.334606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.334606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.369823 (E_RNA) where: Base-Base interactions energy: -162.547 where: short stacking energy: -75.571 Base-Backbone interact. energy: -0.021 local terms energy: -78.802231 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -233.273623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.273623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.273623 (E_RNA) where: Base-Base interactions energy: -162.792 where: short stacking energy: -65.648 Base-Backbone interact. energy: -0.723 local terms energy: -69.757873 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -163.278638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.278638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.288057 (E_RNA) where: Base-Base interactions energy: -95.199 where: short stacking energy: -45.525 Base-Backbone interact. energy: -0.439 local terms energy: -67.650480 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -11.684 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -150.752701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.752701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.761571 (E_RNA) where: Base-Base interactions energy: -92.085 where: short stacking energy: -34.954 Base-Backbone interact. energy: -1.410 local terms energy: -57.266278 where: bonds (distance) C4'-P energy: -9.219 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -140.977572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.977572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.199351 (E_RNA) where: Base-Base interactions energy: -89.165 where: short stacking energy: -36.193 Base-Backbone interact. energy: -0.098 local terms energy: -51.936264 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -132.208178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.208178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.213046 (E_RNA) where: Base-Base interactions energy: -80.057 where: short stacking energy: -42.284 Base-Backbone interact. energy: 0.119 local terms energy: -52.274198 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -5.375 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -150.522261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.522261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.551672 (E_RNA) where: Base-Base interactions energy: -90.486 where: short stacking energy: -45.714 Base-Backbone interact. energy: 0.642 local terms energy: -60.706903 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -250.155993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.155993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.168991 (E_RNA) where: Base-Base interactions energy: -171.535 where: short stacking energy: -69.753 Base-Backbone interact. energy: -0.604 local terms energy: -78.029678 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -257.101214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.101214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.127828 (E_RNA) where: Base-Base interactions energy: -170.995 where: short stacking energy: -78.070 Base-Backbone interact. energy: -0.056 local terms energy: -86.077146 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -247.701675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.701675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.701675 (E_RNA) where: Base-Base interactions energy: -166.567 where: short stacking energy: -72.583 Base-Backbone interact. energy: -0.002 local terms energy: -81.132275 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -234.496832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.496832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.497335 (E_RNA) where: Base-Base interactions energy: -147.316 where: short stacking energy: -66.216 Base-Backbone interact. energy: -0.003 local terms energy: -87.178743 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -231.887646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.887646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.921229 (E_RNA) where: Base-Base interactions energy: -155.120 where: short stacking energy: -67.416 Base-Backbone interact. energy: -0.646 local terms energy: -76.154924 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -168.494781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.494781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.494781 (E_RNA) where: Base-Base interactions energy: -98.890 where: short stacking energy: -46.059 Base-Backbone interact. energy: -0.006 local terms energy: -69.599186 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -173.546043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.546043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.654254 (E_RNA) where: Base-Base interactions energy: -106.218 where: short stacking energy: -50.932 Base-Backbone interact. energy: -0.359 local terms energy: -67.077447 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -1.968 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -135.332712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.332712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.386694 (E_RNA) where: Base-Base interactions energy: -79.336 where: short stacking energy: -36.311 Base-Backbone interact. energy: -0.194 local terms energy: -55.856309 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -147.335185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.335185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.506412 (E_RNA) where: Base-Base interactions energy: -94.254 where: short stacking energy: -38.409 Base-Backbone interact. energy: -1.098 local terms energy: -52.154193 where: bonds (distance) C4'-P energy: -9.704 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -6.899 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -141.398305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.398305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.554736 (E_RNA) where: Base-Base interactions energy: -78.334 where: short stacking energy: -36.671 Base-Backbone interact. energy: -0.471 local terms energy: -62.749670 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -261.060820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.060820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.060820 (E_RNA) where: Base-Base interactions energy: -177.492 where: short stacking energy: -80.904 Base-Backbone interact. energy: -0.323 local terms energy: -83.245553 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -252.586176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.586176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.586176 (E_RNA) where: Base-Base interactions energy: -166.326 where: short stacking energy: -69.682 Base-Backbone interact. energy: -0.240 local terms energy: -86.019673 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -244.690657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.690657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.699474 (E_RNA) where: Base-Base interactions energy: -162.799 where: short stacking energy: -68.808 Base-Backbone interact. energy: -0.111 local terms energy: -81.789306 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -242.979803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.979803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.986509 (E_RNA) where: Base-Base interactions energy: -160.234 where: short stacking energy: -75.414 Base-Backbone interact. energy: -0.001 local terms energy: -82.752173 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -242.307542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.307542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.353009 (E_RNA) where: Base-Base interactions energy: -162.026 where: short stacking energy: -69.990 Base-Backbone interact. energy: -0.300 local terms energy: -80.027033 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -156.104860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.104860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.162813 (E_RNA) where: Base-Base interactions energy: -87.591 where: short stacking energy: -42.695 Base-Backbone interact. energy: -0.107 local terms energy: -68.464608 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -14.817 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -149.258438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.258438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.263167 (E_RNA) where: Base-Base interactions energy: -90.048 where: short stacking energy: -41.674 Base-Backbone interact. energy: -0.095 local terms energy: -59.119801 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -150.023661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.023661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.140198 (E_RNA) where: Base-Base interactions energy: -83.591 where: short stacking energy: -39.084 Base-Backbone interact. energy: -0.126 local terms energy: -66.422995 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -142.471275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.471275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.504203 (E_RNA) where: Base-Base interactions energy: -92.805 where: short stacking energy: -51.055 Base-Backbone interact. energy: -0.158 local terms energy: -49.541789 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -10.424 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -118.416868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.416868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.210673 (E_RNA) where: Base-Base interactions energy: -61.562 where: short stacking energy: -33.390 Base-Backbone interact. energy: -1.379 local terms energy: -56.269753 where: bonds (distance) C4'-P energy: -8.707 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -6.098 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -263.657768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.657768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.696131 (E_RNA) where: Base-Base interactions energy: -176.002 where: short stacking energy: -80.393 Base-Backbone interact. energy: -0.002 local terms energy: -87.692697 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -258.349530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.349530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.392008 (E_RNA) where: Base-Base interactions energy: -171.562 where: short stacking energy: -71.378 Base-Backbone interact. energy: -0.104 local terms energy: -86.726465 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -248.675407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.675407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.859026 (E_RNA) where: Base-Base interactions energy: -160.066 where: short stacking energy: -73.988 Base-Backbone interact. energy: -0.007 local terms energy: -88.785907 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -246.953338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.953338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.953338 (E_RNA) where: Base-Base interactions energy: -163.503 where: short stacking energy: -73.778 Base-Backbone interact. energy: -0.102 local terms energy: -83.348819 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -245.451976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.451976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.464051 (E_RNA) where: Base-Base interactions energy: -171.054 where: short stacking energy: -71.836 Base-Backbone interact. energy: -0.253 local terms energy: -74.156392 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -170.456416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.456416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.456416 (E_RNA) where: Base-Base interactions energy: -104.817 where: short stacking energy: -43.650 Base-Backbone interact. energy: -0.744 local terms energy: -64.895647 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -11.940 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -152.643548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.643548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.664062 (E_RNA) where: Base-Base interactions energy: -85.664 where: short stacking energy: -41.878 Base-Backbone interact. energy: -0.071 local terms energy: -66.929326 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -3.377 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -146.165314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.165314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.183187 (E_RNA) where: Base-Base interactions energy: -83.797 where: short stacking energy: -38.398 Base-Backbone interact. energy: -0.900 local terms energy: -61.486103 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -146.083318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.083318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.098935 (E_RNA) where: Base-Base interactions energy: -86.124 where: short stacking energy: -37.231 Base-Backbone interact. energy: -0.119 local terms energy: -59.855543 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -127.955536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.955536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.955536 (E_RNA) where: Base-Base interactions energy: -74.481 where: short stacking energy: -29.721 Base-Backbone interact. energy: 0.590 local terms energy: -54.064528 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -255.727695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.727695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.973887 (E_RNA) where: Base-Base interactions energy: -170.653 where: short stacking energy: -75.952 Base-Backbone interact. energy: -0.194 local terms energy: -85.126671 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -23.355 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: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -256.787284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.787284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.787284 (E_RNA) where: Base-Base interactions energy: -170.930 where: short stacking energy: -83.465 Base-Backbone interact. energy: 0.146 local terms energy: -86.002778 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -245.013907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.013907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.013907 (E_RNA) where: Base-Base interactions energy: -170.904 where: short stacking energy: -76.804 Base-Backbone interact. energy: -0.380 local terms energy: -73.730298 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -241.413368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.413368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.475745 (E_RNA) where: Base-Base interactions energy: -159.170 where: short stacking energy: -70.285 Base-Backbone interact. energy: -0.041 local terms energy: -82.264033 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -237.516540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.516540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.532795 (E_RNA) where: Base-Base interactions energy: -155.736 where: short stacking energy: -66.059 Base-Backbone interact. energy: -0.244 local terms energy: -81.552631 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -164.618085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.618085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.854394 (E_RNA) where: Base-Base interactions energy: -101.815 where: short stacking energy: -49.886 Base-Backbone interact. energy: -0.277 local terms energy: -62.762601 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -11.755 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -151.074638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.074638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.094006 (E_RNA) where: Base-Base interactions energy: -90.485 where: short stacking energy: -37.660 Base-Backbone interact. energy: -0.242 local terms energy: -60.367222 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -4.721 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -144.758660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.758660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.886877 (E_RNA) where: Base-Base interactions energy: -87.842 where: short stacking energy: -39.467 Base-Backbone interact. energy: -0.397 local terms energy: -56.647019 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -149.854735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.854735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.854735 (E_RNA) where: Base-Base interactions energy: -89.096 where: short stacking energy: -32.405 Base-Backbone interact. energy: 0.229 local terms energy: -60.987336 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -142.976105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.976105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.030590 (E_RNA) where: Base-Base interactions energy: -88.334 where: short stacking energy: -41.923 Base-Backbone interact. energy: -0.015 local terms energy: -54.681184 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -8.932 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -254.467885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.467885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.577580 (E_RNA) where: Base-Base interactions energy: -168.502 where: short stacking energy: -75.124 Base-Backbone interact. energy: -0.283 local terms energy: -85.791949 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -242.113353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.113353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.163853 (E_RNA) where: Base-Base interactions energy: -161.128 where: short stacking energy: -70.124 Base-Backbone interact. energy: -0.307 local terms energy: -80.728293 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -248.604971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.604971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.609914 (E_RNA) where: Base-Base interactions energy: -164.680 where: short stacking energy: -73.222 Base-Backbone interact. energy: -0.004 local terms energy: -83.926232 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -243.368273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.368273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.368273 (E_RNA) where: Base-Base interactions energy: -163.997 where: short stacking energy: -61.465 Base-Backbone interact. energy: -0.050 local terms energy: -79.321438 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -188.032115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.032115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.032115 (E_RNA) where: Base-Base interactions energy: -120.961 where: short stacking energy: -62.097 Base-Backbone interact. energy: -0.616 local terms energy: -66.454339 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -18.949 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -159.507303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.507303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.554929 (E_RNA) where: Base-Base interactions energy: -103.845 where: short stacking energy: -45.856 Base-Backbone interact. energy: -0.097 local terms energy: -55.613706 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -2.565 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -155.782983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.782983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.782983 (E_RNA) where: Base-Base interactions energy: -99.246 where: short stacking energy: -49.132 Base-Backbone interact. energy: -0.433 local terms energy: -56.104198 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -6.284 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -140.676665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.676665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.890424 (E_RNA) where: Base-Base interactions energy: -85.335 where: short stacking energy: -47.371 Base-Backbone interact. energy: -0.073 local terms energy: -55.482292 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -11.437 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -170.318158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.318158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.318158 (E_RNA) where: Base-Base interactions energy: -103.707 where: short stacking energy: -50.752 Base-Backbone interact. energy: -0.048 local terms energy: -66.562687 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -134.531755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.531755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.687879 (E_RNA) where: Base-Base interactions energy: -77.046 where: short stacking energy: -29.204 Base-Backbone interact. energy: -0.986 local terms energy: -56.656084 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -262.703147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.703147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.703147 (E_RNA) where: Base-Base interactions energy: -174.706 where: short stacking energy: -72.648 Base-Backbone interact. energy: -0.308 local terms energy: -87.689269 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -253.149350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.149350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.149350 (E_RNA) where: Base-Base interactions energy: -166.309 where: short stacking energy: -74.547 Base-Backbone interact. energy: -0.001 local terms energy: -86.839335 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -24.452 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -245.211692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.211692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.211692 (E_RNA) where: Base-Base interactions energy: -164.871 where: short stacking energy: -71.216 Base-Backbone interact. energy: -0.447 local terms energy: -79.893752 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -235.940375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.940375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.940375 (E_RNA) where: Base-Base interactions energy: -154.989 where: short stacking energy: -61.644 Base-Backbone interact. energy: -0.084 local terms energy: -80.866987 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -195.319622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.319622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.324708 (E_RNA) where: Base-Base interactions energy: -117.707 where: short stacking energy: -63.735 Base-Backbone interact. energy: -0.835 local terms energy: -76.782523 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -15.705 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -168.212100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.212100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.298791 (E_RNA) where: Base-Base interactions energy: -107.140 where: short stacking energy: -58.872 Base-Backbone interact. energy: 1.816 local terms energy: -62.974263 where: bonds (distance) C4'-P energy: -9.633 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -13.680 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -170.508429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.508429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.508429 (E_RNA) where: Base-Base interactions energy: -100.177 where: short stacking energy: -47.586 Base-Backbone interact. energy: -0.313 local terms energy: -70.018868 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -166.641191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.641191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.656698 (E_RNA) where: Base-Base interactions energy: -103.574 where: short stacking energy: -45.436 Base-Backbone interact. energy: 1.594 local terms energy: -64.676888 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -10.648 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -12.172 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -145.963421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.963421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.083988 (E_RNA) where: Base-Base interactions energy: -90.855 where: short stacking energy: -45.754 Base-Backbone interact. energy: 5.502 local terms energy: -60.730867 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -129.587556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.587556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.607763 (E_RNA) where: Base-Base interactions energy: -80.390 where: short stacking energy: -39.852 Base-Backbone interact. energy: -0.353 local terms energy: -48.864348 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -10.008 flat angles P-C4'-P energy: -3.720 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -264.488661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.488661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.488661 (E_RNA) where: Base-Base interactions energy: -175.397 where: short stacking energy: -77.210 Base-Backbone interact. energy: -0.400 local terms energy: -88.691616 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -253.120264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.120264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.234299 (E_RNA) where: Base-Base interactions energy: -166.674 where: short stacking energy: -72.798 Base-Backbone interact. energy: 0.074 local terms energy: -86.634125 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -21.876 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -245.639908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.639908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.686674 (E_RNA) where: Base-Base interactions energy: -168.496 where: short stacking energy: -75.761 Base-Backbone interact. energy: -0.001 local terms energy: -77.189340 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -237.170170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.170170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.173339 (E_RNA) where: Base-Base interactions energy: -158.474 where: short stacking energy: -68.855 Base-Backbone interact. energy: -0.319 local terms energy: -78.380351 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -168.727737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.727737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.734197 (E_RNA) where: Base-Base interactions energy: -103.231 where: short stacking energy: -44.818 Base-Backbone interact. energy: 0.985 local terms energy: -66.488346 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -10.325 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -148.587771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.587771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.630548 (E_RNA) where: Base-Base interactions energy: -89.802 where: short stacking energy: -46.910 Base-Backbone interact. energy: -0.062 local terms energy: -58.765878 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -10.417 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -13.278 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: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -167.815773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.815773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.889132 (E_RNA) where: Base-Base interactions energy: -104.891 where: short stacking energy: -43.355 Base-Backbone interact. energy: -1.167 local terms energy: -61.831169 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -9.016 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -136.285341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.285341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.409089 (E_RNA) where: Base-Base interactions energy: -80.647 where: short stacking energy: -35.641 Base-Backbone interact. energy: -0.283 local terms energy: -55.478609 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -137.803892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.803892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.892234 (E_RNA) where: Base-Base interactions energy: -97.962 where: short stacking energy: -39.088 Base-Backbone interact. energy: 1.002 local terms energy: -40.931854 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -3.198 flat angles P-C4'-P energy: -1.137 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -128.124796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.124796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.357464 (E_RNA) where: Base-Base interactions energy: -69.777 where: short stacking energy: -37.292 Base-Backbone interact. energy: -0.141 local terms energy: -58.440139 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -254.307165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.307165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.307165 (E_RNA) where: Base-Base interactions energy: -164.994 where: short stacking energy: -73.020 Base-Backbone interact. energy: -0.592 local terms energy: -88.720870 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -249.192528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.192528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.201905 (E_RNA) where: Base-Base interactions energy: -158.145 where: short stacking energy: -72.372 Base-Backbone interact. energy: -0.241 local terms energy: -90.816204 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -255.035551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.035551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.110572 (E_RNA) where: Base-Base interactions energy: -168.141 where: short stacking energy: -75.525 Base-Backbone interact. energy: -0.026 local terms energy: -86.943888 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -241.477085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.477085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.487903 (E_RNA) where: Base-Base interactions energy: -160.142 where: short stacking energy: -76.084 Base-Backbone interact. energy: -0.074 local terms energy: -81.271640 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -220.198600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.198600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.259471 (E_RNA) where: Base-Base interactions energy: -144.807 where: short stacking energy: -65.419 Base-Backbone interact. energy: -0.464 local terms energy: -74.988329 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -223.677680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.677680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.682894 (E_RNA) where: Base-Base interactions energy: -153.198 where: short stacking energy: -57.557 Base-Backbone interact. energy: -0.324 local terms energy: -70.160911 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -10.565 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -153.159536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.159536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.244576 (E_RNA) where: Base-Base interactions energy: -89.339 where: short stacking energy: -38.829 Base-Backbone interact. energy: -0.244 local terms energy: -63.661798 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -8.276 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -155.430626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.430626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.532240 (E_RNA) where: Base-Base interactions energy: -92.464 where: short stacking energy: -46.051 Base-Backbone interact. energy: -0.009 local terms energy: -63.058986 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -3.727 tors. eta vs tors. theta energy: -11.923 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -148.674892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.674892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.722010 (E_RNA) where: Base-Base interactions energy: -93.308 where: short stacking energy: -27.176 Base-Backbone interact. energy: 0.622 local terms energy: -56.035780 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -10.239 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -132.031716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.031716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.075345 (E_RNA) where: Base-Base interactions energy: -73.764 where: short stacking energy: -38.655 Base-Backbone interact. energy: -1.274 local terms energy: -57.037297 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -7.403 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -254.458289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.458289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.458289 (E_RNA) where: Base-Base interactions energy: -172.101 where: short stacking energy: -73.709 Base-Backbone interact. energy: 0.053 local terms energy: -82.410255 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -252.456151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.456151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.456151 (E_RNA) where: Base-Base interactions energy: -161.542 where: short stacking energy: -70.626 Base-Backbone interact. energy: -0.705 local terms energy: -90.208851 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -247.441058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.441058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.472426 (E_RNA) where: Base-Base interactions energy: -160.507 where: short stacking energy: -69.372 Base-Backbone interact. energy: -0.217 local terms energy: -86.748597 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -245.919967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.919967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.919967 (E_RNA) where: Base-Base interactions energy: -167.113 where: short stacking energy: -68.939 Base-Backbone interact. energy: -0.031 local terms energy: -78.775968 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -241.105354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.105354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.151179 (E_RNA) where: Base-Base interactions energy: -163.329 where: short stacking energy: -76.051 Base-Backbone interact. energy: -0.085 local terms energy: -77.736891 where: bonds (distance) C4'-P energy: -8.771 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -238.621619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.621619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.621619 (E_RNA) where: Base-Base interactions energy: -168.816 where: short stacking energy: -70.769 Base-Backbone interact. energy: -0.075 local terms energy: -69.730817 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -9.940 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -158.548113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.548113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.548113 (E_RNA) where: Base-Base interactions energy: -93.338 where: short stacking energy: -40.409 Base-Backbone interact. energy: -0.782 local terms energy: -64.427414 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -139.688300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.688300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.688300 (E_RNA) where: Base-Base interactions energy: -82.756 where: short stacking energy: -39.667 Base-Backbone interact. energy: -0.408 local terms energy: -56.523959 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -153.224731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.224731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.224731 (E_RNA) where: Base-Base interactions energy: -88.519 where: short stacking energy: -44.086 Base-Backbone interact. energy: -0.316 local terms energy: -64.389507 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -133.901017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.901017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.271834 (E_RNA) where: Base-Base interactions energy: -77.933 where: short stacking energy: -32.587 Base-Backbone interact. energy: -0.333 local terms energy: -56.005551 where: bonds (distance) C4'-P energy: -4.849 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -10.696 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -11.925 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: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -258.537933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.537933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.537933 (E_RNA) where: Base-Base interactions energy: -170.136 where: short stacking energy: -70.081 Base-Backbone interact. energy: -0.265 local terms energy: -88.137005 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -256.329607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.329607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.330282 (E_RNA) where: Base-Base interactions energy: -170.708 where: short stacking energy: -75.902 Base-Backbone interact. energy: -0.060 local terms energy: -85.562316 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -248.829946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.829946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.829946 (E_RNA) where: Base-Base interactions energy: -162.942 where: short stacking energy: -74.008 Base-Backbone interact. energy: -0.659 local terms energy: -85.229318 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -247.022125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.022125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.089243 (E_RNA) where: Base-Base interactions energy: -168.270 where: short stacking energy: -70.491 Base-Backbone interact. energy: -0.106 local terms energy: -78.712331 where: bonds (distance) C4'-P energy: -10.859 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -233.270211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.270211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.304943 (E_RNA) where: Base-Base interactions energy: -157.928 where: short stacking energy: -67.886 Base-Backbone interact. energy: -0.242 local terms energy: -75.135280 where: bonds (distance) C4'-P energy: -9.835 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -237.538673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.538673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.538673 (E_RNA) where: Base-Base interactions energy: -162.043 where: short stacking energy: -71.266 Base-Backbone interact. energy: -0.026 local terms energy: -75.469762 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -144.459414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.459414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.459414 (E_RNA) where: Base-Base interactions energy: -80.888 where: short stacking energy: -39.602 Base-Backbone interact. energy: -0.482 local terms energy: -63.090008 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -164.795333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.795333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.906176 (E_RNA) where: Base-Base interactions energy: -97.045 where: short stacking energy: -50.436 Base-Backbone interact. energy: -0.156 local terms energy: -67.704989 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -158.602465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.602465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.686116 (E_RNA) where: Base-Base interactions energy: -86.867 where: short stacking energy: -44.812 Base-Backbone interact. energy: -0.359 local terms energy: -71.460624 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -13.607 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -139.333359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.333359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.414593 (E_RNA) where: Base-Base interactions energy: -74.940 where: short stacking energy: -42.078 Base-Backbone interact. energy: -0.278 local terms energy: -64.196513 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -258.175341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.175341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.175446 (E_RNA) where: Base-Base interactions energy: -168.540 where: short stacking energy: -75.070 Base-Backbone interact. energy: -0.575 local terms energy: -89.060434 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -253.875462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.875462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.875462 (E_RNA) where: Base-Base interactions energy: -166.795 where: short stacking energy: -78.415 Base-Backbone interact. energy: -0.054 local terms energy: -87.026317 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -244.927081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.927081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.927081 (E_RNA) where: Base-Base interactions energy: -155.421 where: short stacking energy: -66.283 Base-Backbone interact. energy: -0.096 local terms energy: -89.409937 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -241.247677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.247677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.247677 (E_RNA) where: Base-Base interactions energy: -157.408 where: short stacking energy: -69.732 Base-Backbone interact. energy: -0.040 local terms energy: -83.799689 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -10.319 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -234.463935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.463935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.541973 (E_RNA) where: Base-Base interactions energy: -165.800 where: short stacking energy: -66.642 Base-Backbone interact. energy: -0.825 local terms energy: -67.916724 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -225.086834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.086834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.104836 (E_RNA) where: Base-Base interactions energy: -150.160 where: short stacking energy: -65.683 Base-Backbone interact. energy: 0.311 local terms energy: -75.255748 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -21.078 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -155.638894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.638894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.795906 (E_RNA) where: Base-Base interactions energy: -90.253 where: short stacking energy: -42.565 Base-Backbone interact. energy: -0.066 local terms energy: -65.477060 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -162.048420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.048420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.131955 (E_RNA) where: Base-Base interactions energy: -93.469 where: short stacking energy: -45.911 Base-Backbone interact. energy: -0.366 local terms energy: -68.297704 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -9.665 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -138.804467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.804467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.804467 (E_RNA) where: Base-Base interactions energy: -85.717 where: short stacking energy: -37.626 Base-Backbone interact. energy: -0.195 local terms energy: -52.891800 where: bonds (distance) C4'-P energy: -7.823 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -8.786 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -143.435244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.435244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.435244 (E_RNA) where: Base-Base interactions energy: -85.951 where: short stacking energy: -36.744 Base-Backbone interact. energy: -0.914 local terms energy: -56.570975 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -8.634 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -259.551737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.551737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.568186 (E_RNA) where: Base-Base interactions energy: -170.696 where: short stacking energy: -75.981 Base-Backbone interact. energy: -0.138 local terms energy: -88.734149 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -252.712531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.712531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.712531 (E_RNA) where: Base-Base interactions energy: -167.077 where: short stacking energy: -72.592 Base-Backbone interact. energy: -0.005 local terms energy: -85.630468 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -254.882138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.882138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.889469 (E_RNA) where: Base-Base interactions energy: -169.544 where: short stacking energy: -72.640 Base-Backbone interact. energy: -0.680 local terms energy: -84.665987 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -22.267 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: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -243.301039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.301039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.305543 (E_RNA) where: Base-Base interactions energy: -160.165 where: short stacking energy: -66.612 Base-Backbone interact. energy: -0.213 local terms energy: -82.928005 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -11.073 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -246.475365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.475365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.475365 (E_RNA) where: Base-Base interactions energy: -162.459 where: short stacking energy: -66.593 Base-Backbone interact. energy: -0.093 local terms energy: -83.923223 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -223.414820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.414820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.834421 (E_RNA) where: Base-Base interactions energy: -147.745 where: short stacking energy: -60.569 Base-Backbone interact. energy: -0.374 local terms energy: -75.715070 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -172.869992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.869992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.869992 (E_RNA) where: Base-Base interactions energy: -96.259 where: short stacking energy: -42.891 Base-Backbone interact. energy: -0.434 local terms energy: -76.177095 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -188.609913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.609913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.710182 (E_RNA) where: Base-Base interactions energy: -118.894 where: short stacking energy: -50.158 Base-Backbone interact. energy: -0.987 local terms energy: -68.828890 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -143.600673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.600673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.604852 (E_RNA) where: Base-Base interactions energy: -88.320 where: short stacking energy: -41.681 Base-Backbone interact. energy: -0.942 local terms energy: -54.342844 where: bonds (distance) C4'-P energy: -9.464 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -145.223674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.223674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.434105 (E_RNA) where: Base-Base interactions energy: -84.940 where: short stacking energy: -41.751 Base-Backbone interact. energy: -0.385 local terms energy: -60.109114 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -12.424 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -259.049251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.049251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.060216 (E_RNA) where: Base-Base interactions energy: -173.576 where: short stacking energy: -79.152 Base-Backbone interact. energy: -0.000 local terms energy: -85.484403 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -257.165880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.165880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.165880 (E_RNA) where: Base-Base interactions energy: -172.049 where: short stacking energy: -78.882 Base-Backbone interact. energy: -0.030 local terms energy: -85.086452 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -247.589247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.589247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.759231 (E_RNA) where: Base-Base interactions energy: -159.325 where: short stacking energy: -66.964 Base-Backbone interact. energy: -0.038 local terms energy: -88.396311 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -23.403 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: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -244.597629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.597629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.601975 (E_RNA) where: Base-Base interactions energy: -167.005 where: short stacking energy: -78.005 Base-Backbone interact. energy: -0.005 local terms energy: -77.591837 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -22.329 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -238.270046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.270046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.315782 (E_RNA) where: Base-Base interactions energy: -160.253 where: short stacking energy: -66.821 Base-Backbone interact. energy: -0.561 local terms energy: -77.501835 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -208.129756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.129756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.177018 (E_RNA) where: Base-Base interactions energy: -134.819 where: short stacking energy: -55.099 Base-Backbone interact. energy: -0.095 local terms energy: -73.263359 where: bonds (distance) C4'-P energy: -9.263 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -194.082993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.082993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.130735 (E_RNA) where: Base-Base interactions energy: -125.245 where: short stacking energy: -50.820 Base-Backbone interact. energy: -0.163 local terms energy: -68.722434 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -10.431 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -155.434241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.434241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.877571 (E_RNA) where: Base-Base interactions energy: -90.983 where: short stacking energy: -44.962 Base-Backbone interact. energy: -0.193 local terms energy: -64.702318 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -4.681 tors. eta vs tors. theta energy: -7.898 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: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -131.368480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.368480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.395493 (E_RNA) where: Base-Base interactions energy: -86.063 where: short stacking energy: -41.155 Base-Backbone interact. energy: 5.555 local terms energy: -50.887501 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -10.529 flat angles P-C4'-P energy: -3.010 tors. eta vs tors. theta energy: -9.092 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -145.996808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.996808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.997240 (E_RNA) where: Base-Base interactions energy: -85.678 where: short stacking energy: -45.404 Base-Backbone interact. energy: -0.112 local terms energy: -60.207571 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -261.740296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.740296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.740296 (E_RNA) where: Base-Base interactions energy: -171.499 where: short stacking energy: -76.082 Base-Backbone interact. energy: -0.002 local terms energy: -90.239078 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -253.854834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.854834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.854834 (E_RNA) where: Base-Base interactions energy: -170.813 where: short stacking energy: -76.047 Base-Backbone interact. energy: -0.171 local terms energy: -82.871296 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -244.575704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.575704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.579953 (E_RNA) where: Base-Base interactions energy: -174.168 where: short stacking energy: -77.673 Base-Backbone interact. energy: -0.022 local terms energy: -70.389832 where: bonds (distance) C4'-P energy: -9.336 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -3.026 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -252.378653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.378653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.534119 (E_RNA) where: Base-Base interactions energy: -162.631 where: short stacking energy: -72.023 Base-Backbone interact. energy: -0.004 local terms energy: -89.899445 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -236.424477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.424477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.424477 (E_RNA) where: Base-Base interactions energy: -160.857 where: short stacking energy: -72.261 Base-Backbone interact. energy: -0.130 local terms energy: -75.437941 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -189.312744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.312744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.394216 (E_RNA) where: Base-Base interactions energy: -119.492 where: short stacking energy: -55.631 Base-Backbone interact. energy: -0.028 local terms energy: -69.874449 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -179.337734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.337734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.337734 (E_RNA) where: Base-Base interactions energy: -113.696 where: short stacking energy: -48.300 Base-Backbone interact. energy: -0.058 local terms energy: -65.583721 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -9.849 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -151.033637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.033637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.051327 (E_RNA) where: Base-Base interactions energy: -88.064 where: short stacking energy: -36.774 Base-Backbone interact. energy: -1.553 local terms energy: -61.434421 where: bonds (distance) C4'-P energy: -10.201 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -9.733 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -152.432924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.432924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.432924 (E_RNA) where: Base-Base interactions energy: -89.299 where: short stacking energy: -45.125 Base-Backbone interact. energy: -0.074 local terms energy: -63.059843 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -12.093 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -137.815195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.815195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.028955 (E_RNA) where: Base-Base interactions energy: -91.875 where: short stacking energy: -43.433 Base-Backbone interact. energy: -0.390 local terms energy: -45.763678 where: bonds (distance) C4'-P energy: -9.621 bonds (distance) P-C4' energy: -10.540 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -251.885251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.885251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.885251 (E_RNA) where: Base-Base interactions energy: -168.788 where: short stacking energy: -78.863 Base-Backbone interact. energy: -0.166 local terms energy: -82.931131 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -246.464657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.464657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.539454 (E_RNA) where: Base-Base interactions energy: -153.939 where: short stacking energy: -65.931 Base-Backbone interact. energy: -0.006 local terms energy: -92.594335 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -253.277389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.277389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.277389 (E_RNA) where: Base-Base interactions energy: -172.352 where: short stacking energy: -74.333 Base-Backbone interact. energy: -0.082 local terms energy: -80.843435 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -248.710838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.710838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.786487 (E_RNA) where: Base-Base interactions energy: -163.277 where: short stacking energy: -69.771 Base-Backbone interact. energy: -0.089 local terms energy: -85.420764 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -238.764218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.764218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.771201 (E_RNA) where: Base-Base interactions energy: -160.928 where: short stacking energy: -77.375 Base-Backbone interact. energy: -0.002 local terms energy: -77.840782 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -164.531841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.531841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.628499 (E_RNA) where: Base-Base interactions energy: -97.876 where: short stacking energy: -49.233 Base-Backbone interact. energy: -0.366 local terms energy: -66.387073 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -177.750892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.750892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.750892 (E_RNA) where: Base-Base interactions energy: -111.795 where: short stacking energy: -53.290 Base-Backbone interact. energy: -0.176 local terms energy: -65.779756 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -155.927571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.927571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.058616 (E_RNA) where: Base-Base interactions energy: -98.580 where: short stacking energy: -45.241 Base-Backbone interact. energy: -0.428 local terms energy: -57.050024 where: bonds (distance) C4'-P energy: -8.483 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -133.322290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.322290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.434272 (E_RNA) where: Base-Base interactions energy: -72.683 where: short stacking energy: -30.113 Base-Backbone interact. energy: -0.948 local terms energy: -59.802960 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -132.553686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.553686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.599099 (E_RNA) where: Base-Base interactions energy: -78.547 where: short stacking energy: -36.654 Base-Backbone interact. energy: 1.877 local terms energy: -55.929268 where: bonds (distance) C4'-P energy: -5.014 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -13.026 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -255.515135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.515135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.515135 (E_RNA) where: Base-Base interactions energy: -174.371 where: short stacking energy: -78.126 Base-Backbone interact. energy: -0.351 local terms energy: -80.793551 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -249.209862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.209862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.226762 (E_RNA) where: Base-Base interactions energy: -162.635 where: short stacking energy: -69.617 Base-Backbone interact. energy: -0.140 local terms energy: -86.452244 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -249.437914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.437914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.437914 (E_RNA) where: Base-Base interactions energy: -164.221 where: short stacking energy: -68.810 Base-Backbone interact. energy: -0.039 local terms energy: -85.177720 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -250.698354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.698354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.729862 (E_RNA) where: Base-Base interactions energy: -164.724 where: short stacking energy: -73.178 Base-Backbone interact. energy: -0.004 local terms energy: -86.001991 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -235.090353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.090353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.270271 (E_RNA) where: Base-Base interactions energy: -160.926 where: short stacking energy: -68.494 Base-Backbone interact. energy: -0.022 local terms energy: -74.322428 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -201.040187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.040187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.040187 (E_RNA) where: Base-Base interactions energy: -126.575 where: short stacking energy: -56.388 Base-Backbone interact. energy: -0.621 local terms energy: -73.843863 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -133.086755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.086755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.086755 (E_RNA) where: Base-Base interactions energy: -79.477 where: short stacking energy: -35.960 Base-Backbone interact. energy: -0.762 local terms energy: -52.847360 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -150.492591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.492591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.509332 (E_RNA) where: Base-Base interactions energy: -100.485 where: short stacking energy: -34.533 Base-Backbone interact. energy: -0.369 local terms energy: -49.656080 where: bonds (distance) C4'-P energy: -8.429 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -148.210211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.210211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.585768 (E_RNA) where: Base-Base interactions energy: -89.761 where: short stacking energy: -45.965 Base-Backbone interact. energy: -0.746 local terms energy: -58.078266 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -4.490 tors. eta vs tors. theta energy: -8.106 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: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -142.104175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.104175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.104175 (E_RNA) where: Base-Base interactions energy: -84.603 where: short stacking energy: -41.713 Base-Backbone interact. energy: -0.356 local terms energy: -57.145513 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -255.262793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.262793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.293167 (E_RNA) where: Base-Base interactions energy: -168.873 where: short stacking energy: -74.788 Base-Backbone interact. energy: -0.094 local terms energy: -86.325824 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -251.773111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.773111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.807582 (E_RNA) where: Base-Base interactions energy: -166.278 where: short stacking energy: -76.328 Base-Backbone interact. energy: -1.179 local terms energy: -84.350027 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -248.212039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.212039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.213544 (E_RNA) where: Base-Base interactions energy: -160.588 where: short stacking energy: -67.407 Base-Backbone interact. energy: -0.002 local terms energy: -87.624121 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -241.183175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.183175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.183175 (E_RNA) where: Base-Base interactions energy: -158.659 where: short stacking energy: -67.607 Base-Backbone interact. energy: -0.103 local terms energy: -82.421559 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -237.680421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.680421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.698565 (E_RNA) where: Base-Base interactions energy: -158.742 where: short stacking energy: -66.646 Base-Backbone interact. energy: -0.470 local terms energy: -78.486616 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -194.271099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.271099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.275282 (E_RNA) where: Base-Base interactions energy: -130.412 where: short stacking energy: -62.181 Base-Backbone interact. energy: -0.426 local terms energy: -63.436962 where: bonds (distance) C4'-P energy: -9.064 bonds (distance) P-C4' energy: -11.280 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -137.378621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.378621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.547087 (E_RNA) where: Base-Base interactions energy: -81.081 where: short stacking energy: -42.349 Base-Backbone interact. energy: -0.896 local terms energy: -55.569293 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -11.486 flat angles C4'-P-C4' energy: -10.328 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -151.039041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.039041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.177236 (E_RNA) where: Base-Base interactions energy: -89.128 where: short stacking energy: -43.277 Base-Backbone interact. energy: -0.299 local terms energy: -61.749992 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -151.120413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.120413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.190347 (E_RNA) where: Base-Base interactions energy: -95.365 where: short stacking energy: -38.297 Base-Backbone interact. energy: -0.264 local terms energy: -55.561221 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -3.401 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -141.506979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.506979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.573148 (E_RNA) where: Base-Base interactions energy: -81.591 where: short stacking energy: -40.330 Base-Backbone interact. energy: -0.039 local terms energy: -59.943196 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -9.869 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -7.390 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -252.286449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.286449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.293478 (E_RNA) where: Base-Base interactions energy: -165.672 where: short stacking energy: -67.603 Base-Backbone interact. energy: -0.378 local terms energy: -86.243541 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -22.043 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: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -259.721383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.721383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.734939 (E_RNA) where: Base-Base interactions energy: -174.077 where: short stacking energy: -78.413 Base-Backbone interact. energy: -0.015 local terms energy: -85.642918 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -250.092503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.092503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.224418 (E_RNA) where: Base-Base interactions energy: -169.546 where: short stacking energy: -78.069 Base-Backbone interact. energy: -0.015 local terms energy: -80.663437 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -236.271227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.271227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.271227 (E_RNA) where: Base-Base interactions energy: -158.632 where: short stacking energy: -73.255 Base-Backbone interact. energy: -0.331 local terms energy: -77.308419 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -235.568850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.568850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.620038 (E_RNA) where: Base-Base interactions energy: -159.416 where: short stacking energy: -67.363 Base-Backbone interact. energy: -0.636 local terms energy: -75.568574 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -200.823784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.823784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.884603 (E_RNA) where: Base-Base interactions energy: -126.190 where: short stacking energy: -57.280 Base-Backbone interact. energy: -0.092 local terms energy: -74.602051 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -157.582296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.582296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.582296 (E_RNA) where: Base-Base interactions energy: -95.548 where: short stacking energy: -46.673 Base-Backbone interact. energy: -0.495 local terms energy: -61.539518 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -9.537 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -145.285362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.285362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.483880 (E_RNA) where: Base-Base interactions energy: -86.893 where: short stacking energy: -36.525 Base-Backbone interact. energy: -1.181 local terms energy: -57.409449 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -4.636 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -158.921324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.921324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.005752 (E_RNA) where: Base-Base interactions energy: -93.311 where: short stacking energy: -40.856 Base-Backbone interact. energy: -0.420 local terms energy: -65.275281 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -117.257052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.257052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.481533 (E_RNA) where: Base-Base interactions energy: -61.364 where: short stacking energy: -31.587 Base-Backbone interact. energy: -0.141 local terms energy: -55.976441 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -3.332 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -251.788206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.788206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.973316 (E_RNA) where: Base-Base interactions energy: -168.822 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.101 local terms energy: -83.049986 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -251.664848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.664848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.705581 (E_RNA) where: Base-Base interactions energy: -166.307 where: short stacking energy: -69.873 Base-Backbone interact. energy: -0.058 local terms energy: -85.341009 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -244.474858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.474858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.616441 (E_RNA) where: Base-Base interactions energy: -161.211 where: short stacking energy: -72.735 Base-Backbone interact. energy: -0.620 local terms energy: -82.786371 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -243.626247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.626247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.626247 (E_RNA) where: Base-Base interactions energy: -163.146 where: short stacking energy: -68.539 Base-Backbone interact. energy: -0.014 local terms energy: -80.466230 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -223.259879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.259879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.259879 (E_RNA) where: Base-Base interactions energy: -152.151 where: short stacking energy: -62.309 Base-Backbone interact. energy: -0.253 local terms energy: -70.855651 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -239.242002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.242002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.346308 (E_RNA) where: Base-Base interactions energy: -154.019 where: short stacking energy: -70.357 Base-Backbone interact. energy: -0.031 local terms energy: -85.296460 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -157.484734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.484734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.527111 (E_RNA) where: Base-Base interactions energy: -93.329 where: short stacking energy: -45.500 Base-Backbone interact. energy: 0.647 local terms energy: -64.845124 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -156.879397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.879397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.908835 (E_RNA) where: Base-Base interactions energy: -91.107 where: short stacking energy: -42.948 Base-Backbone interact. energy: -0.543 local terms energy: -65.258849 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -170.212411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.212411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.232210 (E_RNA) where: Base-Base interactions energy: -96.027 where: short stacking energy: -40.055 Base-Backbone interact. energy: -0.012 local terms energy: -74.193268 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -135.956297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.956297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.958681 (E_RNA) where: Base-Base interactions energy: -76.409 where: short stacking energy: -48.620 Base-Backbone interact. energy: -0.096 local terms energy: -59.454381 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -9.744 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -260.326774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.326774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.326774 (E_RNA) where: Base-Base interactions energy: -173.606 where: short stacking energy: -75.215 Base-Backbone interact. energy: -0.002 local terms energy: -86.719654 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -245.952319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.952319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.952319 (E_RNA) where: Base-Base interactions energy: -171.587 where: short stacking energy: -70.007 Base-Backbone interact. energy: -1.039 local terms energy: -73.327034 where: bonds (distance) C4'-P energy: -10.888 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -249.206037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.206037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.253463 (E_RNA) where: Base-Base interactions energy: -169.647 where: short stacking energy: -69.711 Base-Backbone interact. energy: -0.416 local terms energy: -79.190810 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -248.423692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.423692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.434986 (E_RNA) where: Base-Base interactions energy: -161.295 where: short stacking energy: -64.320 Base-Backbone interact. energy: -0.015 local terms energy: -87.125267 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -241.491224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.491224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.501210 (E_RNA) where: Base-Base interactions energy: -160.038 where: short stacking energy: -72.675 Base-Backbone interact. energy: 3.980 local terms energy: -85.443693 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -237.004422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.004422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.032554 (E_RNA) where: Base-Base interactions energy: -156.023 where: short stacking energy: -72.810 Base-Backbone interact. energy: -0.031 local terms energy: -80.978679 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -148.283899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.283899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.287522 (E_RNA) where: Base-Base interactions energy: -87.710 where: short stacking energy: -44.898 Base-Backbone interact. energy: -0.060 local terms energy: -60.518145 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -190.754340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.754340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.830194 (E_RNA) where: Base-Base interactions energy: -120.676 where: short stacking energy: -59.581 Base-Backbone interact. energy: -0.575 local terms energy: -69.579341 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -146.109030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.109030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.236044 (E_RNA) where: Base-Base interactions energy: -86.699 where: short stacking energy: -40.956 Base-Backbone interact. energy: -0.152 local terms energy: -59.385067 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -10.042 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -11.562 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -116.670938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.670938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.673316 (E_RNA) where: Base-Base interactions energy: -69.663 where: short stacking energy: -28.051 Base-Backbone interact. energy: -0.092 local terms energy: -46.917598 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: 1.351 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -256.352469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.352469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.369384 (E_RNA) where: Base-Base interactions energy: -174.481 where: short stacking energy: -75.679 Base-Backbone interact. energy: -0.331 local terms energy: -81.557152 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -254.325216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.325216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.328448 (E_RNA) where: Base-Base interactions energy: -168.179 where: short stacking energy: -72.455 Base-Backbone interact. energy: -1.141 local terms energy: -85.008274 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -243.346622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.346622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.379316 (E_RNA) where: Base-Base interactions energy: -156.456 where: short stacking energy: -65.903 Base-Backbone interact. energy: -0.001 local terms energy: -86.921557 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -238.646023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.646023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.652538 (E_RNA) where: Base-Base interactions energy: -161.038 where: short stacking energy: -65.116 Base-Backbone interact. energy: -1.195 local terms energy: -76.419474 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -10.744 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -228.352413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.352413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.352413 (E_RNA) where: Base-Base interactions energy: -160.366 where: short stacking energy: -62.573 Base-Backbone interact. energy: -0.406 local terms energy: -67.579776 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -234.694119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.694119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.912008 (E_RNA) where: Base-Base interactions energy: -155.820 where: short stacking energy: -74.954 Base-Backbone interact. energy: -0.008 local terms energy: -79.083941 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -10.590 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -23.579 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: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -186.156248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.156248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.282594 (E_RNA) where: Base-Base interactions energy: -116.908 where: short stacking energy: -54.233 Base-Backbone interact. energy: -0.204 local terms energy: -69.170349 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -11.277 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -144.370575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.370575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.675302 (E_RNA) where: Base-Base interactions energy: -88.039 where: short stacking energy: -46.332 Base-Backbone interact. energy: -0.568 local terms energy: -56.068497 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -4.037 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -130.917462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.917462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.107187 (E_RNA) where: Base-Base interactions energy: -76.249 where: short stacking energy: -39.133 Base-Backbone interact. energy: 1.170 local terms energy: -56.028257 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -11.284 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -3.436 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -138.678763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.678763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.813847 (E_RNA) where: Base-Base interactions energy: -78.205 where: short stacking energy: -39.328 Base-Backbone interact. energy: -0.812 local terms energy: -59.796600 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -10.325 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -256.096895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.096895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.096895 (E_RNA) where: Base-Base interactions energy: -170.488 where: short stacking energy: -78.656 Base-Backbone interact. energy: -0.010 local terms energy: -85.599111 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -249.673008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.673008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.673008 (E_RNA) where: Base-Base interactions energy: -165.260 where: short stacking energy: -62.971 Base-Backbone interact. energy: -0.102 local terms energy: -84.310997 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -247.110005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.110005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.110005 (E_RNA) where: Base-Base interactions energy: -159.540 where: short stacking energy: -71.530 Base-Backbone interact. energy: -0.788 local terms energy: -86.781755 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -245.687439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.687439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.700016 (E_RNA) where: Base-Base interactions energy: -165.288 where: short stacking energy: -73.357 Base-Backbone interact. energy: -0.055 local terms energy: -80.356891 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -23.641 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -242.711679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.711679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.738792 (E_RNA) where: Base-Base interactions energy: -166.012 where: short stacking energy: -71.331 Base-Backbone interact. energy: -0.082 local terms energy: -76.644805 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -21.933 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: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -230.345139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.345139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.345139 (E_RNA) where: Base-Base interactions energy: -158.165 where: short stacking energy: -60.650 Base-Backbone interact. energy: -0.001 local terms energy: -72.178318 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -7.567 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -160.419096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.419096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.428439 (E_RNA) where: Base-Base interactions energy: -104.246 where: short stacking energy: -44.258 Base-Backbone interact. energy: -0.124 local terms energy: -56.059213 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -130.501143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.501143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.529540 (E_RNA) where: Base-Base interactions energy: -73.088 where: short stacking energy: -35.574 Base-Backbone interact. energy: 0.512 local terms energy: -57.953823 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -1.333 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -135.745087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.745087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.785251 (E_RNA) where: Base-Base interactions energy: -74.207 where: short stacking energy: -36.964 Base-Backbone interact. energy: 0.024 local terms energy: -61.602623 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -126.577448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.577448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.714581 (E_RNA) where: Base-Base interactions energy: -72.804 where: short stacking energy: -33.549 Base-Backbone interact. energy: -0.579 local terms energy: -53.331530 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -3.869 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -254.924353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.924353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.928538 (E_RNA) where: Base-Base interactions energy: -171.604 where: short stacking energy: -75.810 Base-Backbone interact. energy: -0.000 local terms energy: -83.323969 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -250.635891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.635891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.635891 (E_RNA) where: Base-Base interactions energy: -176.197 where: short stacking energy: -69.064 Base-Backbone interact. energy: -0.023 local terms energy: -74.415337 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -15.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -226.265751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.265751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.529471 (E_RNA) where: Base-Base interactions energy: -150.702 where: short stacking energy: -63.987 Base-Backbone interact. energy: -0.204 local terms energy: -75.623821 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -20.105 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: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -244.980127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.980127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.020712 (E_RNA) where: Base-Base interactions energy: -162.358 where: short stacking energy: -71.425 Base-Backbone interact. energy: -0.290 local terms energy: -82.373515 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -208.411632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.411632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.472725 (E_RNA) where: Base-Base interactions energy: -138.783 where: short stacking energy: -61.425 Base-Backbone interact. energy: 0.361 local terms energy: -70.050972 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -238.053976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.053976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.053976 (E_RNA) where: Base-Base interactions energy: -154.041 where: short stacking energy: -69.298 Base-Backbone interact. energy: -0.363 local terms energy: -83.649413 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -143.216947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.216947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.552794 (E_RNA) where: Base-Base interactions energy: -88.914 where: short stacking energy: -39.432 Base-Backbone interact. energy: -2.515 local terms energy: -52.123550 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -5.118 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -155.532135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.532135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.556669 (E_RNA) where: Base-Base interactions energy: -88.965 where: short stacking energy: -49.031 Base-Backbone interact. energy: -0.876 local terms energy: -65.716404 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -150.760007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.760007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.251387 (E_RNA) where: Base-Base interactions energy: -95.272 where: short stacking energy: -52.874 Base-Backbone interact. energy: -0.509 local terms energy: -55.470465 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -11.188 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -2.414 tors. eta vs tors. theta energy: -13.573 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -138.862933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.862933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.173120 (E_RNA) where: Base-Base interactions energy: -85.903 where: short stacking energy: -33.148 Base-Backbone interact. energy: 0.977 local terms energy: -54.246623 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -255.587059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.587059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.588221 (E_RNA) where: Base-Base interactions energy: -170.428 where: short stacking energy: -69.202 Base-Backbone interact. energy: -0.002 local terms energy: -85.158026 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -242.217278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.217278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.249227 (E_RNA) where: Base-Base interactions energy: -162.444 where: short stacking energy: -68.375 Base-Backbone interact. energy: -0.273 local terms energy: -79.532415 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -243.974638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.974638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.015231 (E_RNA) where: Base-Base interactions energy: -162.367 where: short stacking energy: -65.832 Base-Backbone interact. energy: -0.007 local terms energy: -81.641534 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -230.606664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.606664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.629970 (E_RNA) where: Base-Base interactions energy: -154.689 where: short stacking energy: -68.493 Base-Backbone interact. energy: -0.061 local terms energy: -75.880203 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -236.901837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.901837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.911450 (E_RNA) where: Base-Base interactions energy: -153.202 where: short stacking energy: -59.618 Base-Backbone interact. energy: -0.382 local terms energy: -83.327676 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -231.088343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.088343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.088343 (E_RNA) where: Base-Base interactions energy: -153.456 where: short stacking energy: -59.741 Base-Backbone interact. energy: -0.576 local terms energy: -77.056764 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -145.510198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.510198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.668691 (E_RNA) where: Base-Base interactions energy: -89.880 where: short stacking energy: -34.703 Base-Backbone interact. energy: -0.561 local terms energy: -55.227712 where: bonds (distance) C4'-P energy: -7.589 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -6.504 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -144.253188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.253188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.338949 (E_RNA) where: Base-Base interactions energy: -80.903 where: short stacking energy: -38.185 Base-Backbone interact. energy: -0.142 local terms energy: -63.293821 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -157.827645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.827645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.827645 (E_RNA) where: Base-Base interactions energy: -88.115 where: short stacking energy: -36.945 Base-Backbone interact. energy: 0.412 local terms energy: -70.125051 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -8.749 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -136.789010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.789010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.025192 (E_RNA) where: Base-Base interactions energy: -69.079 where: short stacking energy: -36.572 Base-Backbone interact. energy: -0.237 local terms energy: -67.708953 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -251.405454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.405454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.452943 (E_RNA) where: Base-Base interactions energy: -165.376 where: short stacking energy: -73.354 Base-Backbone interact. energy: -0.440 local terms energy: -85.637259 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -248.513838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.513838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.531970 (E_RNA) where: Base-Base interactions energy: -163.374 where: short stacking energy: -68.533 Base-Backbone interact. energy: 0.071 local terms energy: -85.228833 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -246.548947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.548947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.628081 (E_RNA) where: Base-Base interactions energy: -168.516 where: short stacking energy: -70.493 Base-Backbone interact. energy: -0.007 local terms energy: -78.105480 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -238.865363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.865363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.916928 (E_RNA) where: Base-Base interactions energy: -155.881 where: short stacking energy: -66.383 Base-Backbone interact. energy: -0.827 local terms energy: -82.208859 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -237.307375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.307375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.311631 (E_RNA) where: Base-Base interactions energy: -159.386 where: short stacking energy: -66.281 Base-Backbone interact. energy: -0.681 local terms energy: -77.243990 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -193.052504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.052504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.085986 (E_RNA) where: Base-Base interactions energy: -124.739 where: short stacking energy: -61.027 Base-Backbone interact. energy: -0.035 local terms energy: -68.312028 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -144.707222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.707222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.711232 (E_RNA) where: Base-Base interactions energy: -83.117 where: short stacking energy: -39.099 Base-Backbone interact. energy: 1.423 local terms energy: -63.016442 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -145.538287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.538287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.563135 (E_RNA) where: Base-Base interactions energy: -94.922 where: short stacking energy: -36.875 Base-Backbone interact. energy: -0.046 local terms energy: -50.595012 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -10.532 flat angles P-C4'-P energy: -5.512 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -153.430115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.430115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.442199 (E_RNA) where: Base-Base interactions energy: -88.061 where: short stacking energy: -42.292 Base-Backbone interact. energy: -0.168 local terms energy: -65.212687 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -12.397 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -128.152348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.152348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.164557 (E_RNA) where: Base-Base interactions energy: -65.144 where: short stacking energy: -24.079 Base-Backbone interact. energy: -0.125 local terms energy: -62.895162 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -253.792433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.792433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.792433 (E_RNA) where: Base-Base interactions energy: -167.995 where: short stacking energy: -71.549 Base-Backbone interact. energy: -0.008 local terms energy: -85.790059 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -253.942638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.942638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.977402 (E_RNA) where: Base-Base interactions energy: -171.005 where: short stacking energy: -79.290 Base-Backbone interact. energy: -0.001 local terms energy: -82.971317 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -250.614486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.614486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.628943 (E_RNA) where: Base-Base interactions energy: -171.290 where: short stacking energy: -75.042 Base-Backbone interact. energy: -0.021 local terms energy: -79.317733 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -241.391864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.391864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.573203 (E_RNA) where: Base-Base interactions energy: -160.219 where: short stacking energy: -74.901 Base-Backbone interact. energy: -0.292 local terms energy: -81.062762 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -21.708 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: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -243.151555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.151555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.151555 (E_RNA) where: Base-Base interactions energy: -168.155 where: short stacking energy: -74.584 Base-Backbone interact. energy: -0.027 local terms energy: -74.969642 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -164.461882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.461882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.550352 (E_RNA) where: Base-Base interactions energy: -95.058 where: short stacking energy: -48.580 Base-Backbone interact. energy: -0.387 local terms energy: -69.104770 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -12.549 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -154.771196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.771196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.848356 (E_RNA) where: Base-Base interactions energy: -90.107 where: short stacking energy: -44.849 Base-Backbone interact. energy: -0.040 local terms energy: -64.701367 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -177.199140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.199140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.343007 (E_RNA) where: Base-Base interactions energy: -111.530 where: short stacking energy: -47.101 Base-Backbone interact. energy: 0.547 local terms energy: -66.360343 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -13.674 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -140.615924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.615924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.666909 (E_RNA) where: Base-Base interactions energy: -82.637 where: short stacking energy: -38.133 Base-Backbone interact. energy: -0.026 local terms energy: -58.004374 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -10.973 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -127.004026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.004026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.019739 (E_RNA) where: Base-Base interactions energy: -74.519 where: short stacking energy: -31.026 Base-Backbone interact. energy: -0.630 local terms energy: -51.870941 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -4.292 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -257.648706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.648706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.671230 (E_RNA) where: Base-Base interactions energy: -169.115 where: short stacking energy: -76.942 Base-Backbone interact. energy: -0.033 local terms energy: -88.522954 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -248.906168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.906168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.909484 (E_RNA) where: Base-Base interactions energy: -164.171 where: short stacking energy: -75.077 Base-Backbone interact. energy: -0.049 local terms energy: -84.689142 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -250.542305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.542305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.546127 (E_RNA) where: Base-Base interactions energy: -163.252 where: short stacking energy: -71.363 Base-Backbone interact. energy: -0.114 local terms energy: -87.180055 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -244.270573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.270573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.278637 (E_RNA) where: Base-Base interactions energy: -164.591 where: short stacking energy: -70.342 Base-Backbone interact. energy: -0.217 local terms energy: -79.470670 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -242.683188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.683188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.683188 (E_RNA) where: Base-Base interactions energy: -160.900 where: short stacking energy: -68.955 Base-Backbone interact. energy: -0.025 local terms energy: -81.758439 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -168.528802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.528802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.577902 (E_RNA) where: Base-Base interactions energy: -106.219 where: short stacking energy: -50.928 Base-Backbone interact. energy: -0.315 local terms energy: -62.043218 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -214.949129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.949129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.974681 (E_RNA) where: Base-Base interactions energy: -143.207 where: short stacking energy: -64.896 Base-Backbone interact. energy: -0.502 local terms energy: -71.265280 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -151.680065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.680065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.711035 (E_RNA) where: Base-Base interactions energy: -94.351 where: short stacking energy: -40.924 Base-Backbone interact. energy: -0.165 local terms energy: -57.195076 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -9.266 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -131.721473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.721473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.759410 (E_RNA) where: Base-Base interactions energy: -71.160 where: short stacking energy: -45.111 Base-Backbone interact. energy: 0.564 local terms energy: -61.163944 where: bonds (distance) C4'-P energy: -10.046 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -4.616 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -137.857561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.857561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.883038 (E_RNA) where: Base-Base interactions energy: -78.928 where: short stacking energy: -38.368 Base-Backbone interact. energy: -0.006 local terms energy: -58.948888 where: bonds (distance) C4'-P energy: -10.411 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -10.791 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -256.221590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.221590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.230319 (E_RNA) where: Base-Base interactions energy: -172.815 where: short stacking energy: -78.850 Base-Backbone interact. energy: -0.194 local terms energy: -83.221413 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -247.089893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.089893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.089893 (E_RNA) where: Base-Base interactions energy: -163.577 where: short stacking energy: -73.127 Base-Backbone interact. energy: 0.838 local terms energy: -84.350329 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -255.435589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.435589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.440524 (E_RNA) where: Base-Base interactions energy: -173.981 where: short stacking energy: -77.568 Base-Backbone interact. energy: -0.144 local terms energy: -81.315359 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -241.676846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.676846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.679045 (E_RNA) where: Base-Base interactions energy: -157.949 where: short stacking energy: -72.893 Base-Backbone interact. energy: -0.008 local terms energy: -83.722832 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -223.019232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.019232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.054193 (E_RNA) where: Base-Base interactions energy: -149.376 where: short stacking energy: -63.540 Base-Backbone interact. energy: -0.028 local terms energy: -73.650493 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -182.495546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.495546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.495546 (E_RNA) where: Base-Base interactions energy: -126.656 where: short stacking energy: -54.220 Base-Backbone interact. energy: -0.073 local terms energy: -55.767112 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -11.244 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -159.089552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.089552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.252166 (E_RNA) where: Base-Base interactions energy: -96.563 where: short stacking energy: -30.525 Base-Backbone interact. energy: -0.185 local terms energy: -62.504484 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -4.867 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: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -146.104367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.104367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.104367 (E_RNA) where: Base-Base interactions energy: -84.140 where: short stacking energy: -30.844 Base-Backbone interact. energy: -0.589 local terms energy: -61.375756 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -147.881007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.881007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.997344 (E_RNA) where: Base-Base interactions energy: -80.161 where: short stacking energy: -44.566 Base-Backbone interact. energy: -0.403 local terms energy: -67.433191 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -5.839 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -154.828449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.828449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.977443 (E_RNA) where: Base-Base interactions energy: -95.787 where: short stacking energy: -40.358 Base-Backbone interact. energy: -0.244 local terms energy: -58.946729 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -11.410 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -257.842485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.842485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.842485 (E_RNA) where: Base-Base interactions energy: -175.090 where: short stacking energy: -71.020 Base-Backbone interact. energy: -0.711 local terms energy: -82.041224 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -256.381729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.381729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.387549 (E_RNA) where: Base-Base interactions energy: -171.013 where: short stacking energy: -73.528 Base-Backbone interact. energy: -0.100 local terms energy: -85.273917 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -245.370127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.370127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.370127 (E_RNA) where: Base-Base interactions energy: -164.525 where: short stacking energy: -72.949 Base-Backbone interact. energy: -0.231 local terms energy: -80.614731 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -246.891401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.891401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.920203 (E_RNA) where: Base-Base interactions energy: -162.196 where: short stacking energy: -70.118 Base-Backbone interact. energy: -0.012 local terms energy: -84.712281 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -207.148418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.148418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.148418 (E_RNA) where: Base-Base interactions energy: -132.743 where: short stacking energy: -52.068 Base-Backbone interact. energy: -0.317 local terms energy: -74.087625 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -190.412901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.412901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.424760 (E_RNA) where: Base-Base interactions energy: -123.857 where: short stacking energy: -55.757 Base-Backbone interact. energy: -0.579 local terms energy: -65.989206 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -4.136 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -154.515269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.515269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.635657 (E_RNA) where: Base-Base interactions energy: -89.617 where: short stacking energy: -35.694 Base-Backbone interact. energy: -0.212 local terms energy: -64.806706 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -8.549 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -153.260774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.260774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.261351 (E_RNA) where: Base-Base interactions energy: -89.788 where: short stacking energy: -44.158 Base-Backbone interact. energy: -0.042 local terms energy: -63.431958 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -10.614 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -148.059368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.059368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.096132 (E_RNA) where: Base-Base interactions energy: -88.259 where: short stacking energy: -49.073 Base-Backbone interact. energy: -0.372 local terms energy: -59.464484 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -3.836 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -133.642002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.642002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.016893 (E_RNA) where: Base-Base interactions energy: -80.078 where: short stacking energy: -38.420 Base-Backbone interact. energy: -0.173 local terms energy: -53.765624 where: bonds (distance) C4'-P energy: -7.799 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -7.611 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: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -257.112458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.112458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.318026 (E_RNA) where: Base-Base interactions energy: -170.933 where: short stacking energy: -69.899 Base-Backbone interact. energy: -0.139 local terms energy: -86.246621 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -254.340173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.340173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.427682 (E_RNA) where: Base-Base interactions energy: -168.095 where: short stacking energy: -77.511 Base-Backbone interact. energy: -0.500 local terms energy: -85.832008 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -21.704 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -244.470019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.470019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.549916 (E_RNA) where: Base-Base interactions energy: -162.072 where: short stacking energy: -69.652 Base-Backbone interact. energy: -0.053 local terms energy: -82.424993 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -245.520179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.520179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.520179 (E_RNA) where: Base-Base interactions energy: -166.072 where: short stacking energy: -73.676 Base-Backbone interact. energy: -0.302 local terms energy: -79.146657 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -217.681666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.681666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.733158 (E_RNA) where: Base-Base interactions energy: -143.690 where: short stacking energy: -66.565 Base-Backbone interact. energy: -1.182 local terms energy: -72.861459 where: bonds (distance) C4'-P energy: -9.529 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -199.169656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.169656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.169656 (E_RNA) where: Base-Base interactions energy: -131.986 where: short stacking energy: -56.195 Base-Backbone interact. energy: -0.007 local terms energy: -67.176991 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 1.200000 Total energy: -150.673766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.673766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.114280 (E_RNA) where: Base-Base interactions energy: -94.383 where: short stacking energy: -39.441 Base-Backbone interact. energy: -0.732 local terms energy: -55.999361 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -146.706884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.706884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.706884 (E_RNA) where: Base-Base interactions energy: -87.778 where: short stacking energy: -38.343 Base-Backbone interact. energy: -0.251 local terms energy: -58.677886 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -6.679 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -144.342928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.342928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.349555 (E_RNA) where: Base-Base interactions energy: -89.521 where: short stacking energy: -42.878 Base-Backbone interact. energy: 1.183 local terms energy: -56.011897 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -10.885 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -6.079 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -130.632532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.632532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.681033 (E_RNA) where: Base-Base interactions energy: -71.147 where: short stacking energy: -35.697 Base-Backbone interact. energy: -0.893 local terms energy: -58.641219 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -4.668 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -255.450462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.450462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.482173 (E_RNA) where: Base-Base interactions energy: -171.171 where: short stacking energy: -80.321 Base-Backbone interact. energy: -0.037 local terms energy: -84.274310 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -256.993598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.993598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.994260 (E_RNA) where: Base-Base interactions energy: -170.235 where: short stacking energy: -71.986 Base-Backbone interact. energy: -0.593 local terms energy: -86.166338 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -251.942526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.942526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.943244 (E_RNA) where: Base-Base interactions energy: -167.445 where: short stacking energy: -70.950 Base-Backbone interact. energy: -0.791 local terms energy: -83.706647 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -249.541223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.541223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.564445 (E_RNA) where: Base-Base interactions energy: -169.953 where: short stacking energy: -72.880 Base-Backbone interact. energy: -0.268 local terms energy: -79.343157 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -201.502225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.502225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.545081 (E_RNA) where: Base-Base interactions energy: -132.529 where: short stacking energy: -50.749 Base-Backbone interact. energy: -0.124 local terms energy: -68.892142 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -216.428385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.428385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.440315 (E_RNA) where: Base-Base interactions energy: -156.451 where: short stacking energy: -64.150 Base-Backbone interact. energy: -0.170 local terms energy: -59.819499 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -6.248 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -18.136 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -157.504375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.504375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.523413 (E_RNA) where: Base-Base interactions energy: -91.829 where: short stacking energy: -42.208 Base-Backbone interact. energy: -1.107 local terms energy: -64.587305 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -150.583063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.583063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.615281 (E_RNA) where: Base-Base interactions energy: -88.167 where: short stacking energy: -39.999 Base-Backbone interact. energy: -1.374 local terms energy: -61.074187 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -11.065 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -140.341198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.341198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.341198 (E_RNA) where: Base-Base interactions energy: -82.192 where: short stacking energy: -42.329 Base-Backbone interact. energy: -0.237 local terms energy: -57.912224 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -10.109 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -11.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -130.790411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.790411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.808133 (E_RNA) where: Base-Base interactions energy: -74.838 where: short stacking energy: -29.080 Base-Backbone interact. energy: -0.548 local terms energy: -55.421963 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -10.446 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -8.485 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -254.712173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.712173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.712173 (E_RNA) where: Base-Base interactions energy: -165.928 where: short stacking energy: -69.336 Base-Backbone interact. energy: -0.032 local terms energy: -88.751937 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -254.584437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.584437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.625323 (E_RNA) where: Base-Base interactions energy: -165.625 where: short stacking energy: -78.283 Base-Backbone interact. energy: -0.001 local terms energy: -88.999369 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -239.085709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.085709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.085709 (E_RNA) where: Base-Base interactions energy: -162.874 where: short stacking energy: -71.183 Base-Backbone interact. energy: -0.002 local terms energy: -76.209909 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -247.712552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.712552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.730637 (E_RNA) where: Base-Base interactions energy: -163.737 where: short stacking energy: -72.879 Base-Backbone interact. energy: -0.008 local terms energy: -83.985478 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -185.925916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.925916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.976270 (E_RNA) where: Base-Base interactions energy: -119.354 where: short stacking energy: -49.633 Base-Backbone interact. energy: -0.284 local terms energy: -66.337641 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -12.381 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -187.449483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.449483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.449483 (E_RNA) where: Base-Base interactions energy: -116.401 where: short stacking energy: -58.238 Base-Backbone interact. energy: -0.130 local terms energy: -70.918709 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -202.394938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.394938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.450495 (E_RNA) where: Base-Base interactions energy: -127.553 where: short stacking energy: -52.449 Base-Backbone interact. energy: -0.083 local terms energy: -74.814806 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -146.854514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.854514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.868805 (E_RNA) where: Base-Base interactions energy: -78.146 where: short stacking energy: -41.582 Base-Backbone interact. energy: 0.085 local terms energy: -68.807673 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -10.059 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -130.056413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.056413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.073329 (E_RNA) where: Base-Base interactions energy: -75.212 where: short stacking energy: -33.564 Base-Backbone interact. energy: -0.076 local terms energy: -54.785603 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -126.631811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.631811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.636761 (E_RNA) where: Base-Base interactions energy: -68.277 where: short stacking energy: -32.468 Base-Backbone interact. energy: 0.613 local terms energy: -58.972988 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -258.581047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.581047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.589399 (E_RNA) where: Base-Base interactions energy: -170.064 where: short stacking energy: -77.039 Base-Backbone interact. energy: 0.175 local terms energy: -88.700233 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -25.437 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: 120 Temperature: 0.950000 Total energy: -255.375226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.375226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.375226 (E_RNA) where: Base-Base interactions energy: -167.407 where: short stacking energy: -73.108 Base-Backbone interact. energy: -0.602 local terms energy: -87.366457 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -255.475843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.475843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.544768 (E_RNA) where: Base-Base interactions energy: -175.205 where: short stacking energy: -78.760 Base-Backbone interact. energy: -0.833 local terms energy: -79.506777 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -246.653045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.653045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.653045 (E_RNA) where: Base-Base interactions energy: -161.623 where: short stacking energy: -71.129 Base-Backbone interact. energy: -0.002 local terms energy: -85.028372 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -192.222165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.222165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.222165 (E_RNA) where: Base-Base interactions energy: -114.303 where: short stacking energy: -56.385 Base-Backbone interact. energy: -0.976 local terms energy: -76.943473 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -179.408337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.408337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.408337 (E_RNA) where: Base-Base interactions energy: -116.764 where: short stacking energy: -45.777 Base-Backbone interact. energy: -0.252 local terms energy: -62.392599 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -14.312 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -179.278619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.278619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.294578 (E_RNA) where: Base-Base interactions energy: -105.031 where: short stacking energy: -47.381 Base-Backbone interact. energy: -0.102 local terms energy: -74.162244 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -133.148376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.148376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.240818 (E_RNA) where: Base-Base interactions energy: -70.936 where: short stacking energy: -29.079 Base-Backbone interact. energy: 0.755 local terms energy: -63.059570 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -10.583 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -135.366913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.366913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.366913 (E_RNA) where: Base-Base interactions energy: -83.136 where: short stacking energy: -36.082 Base-Backbone interact. energy: 0.225 local terms energy: -52.455990 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -4.233 tors. eta vs tors. theta energy: -6.093 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -118.903045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.903045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.972651 (E_RNA) where: Base-Base interactions energy: -64.674 where: short stacking energy: -33.840 Base-Backbone interact. energy: -0.444 local terms energy: -53.855423 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -256.131196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.131196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.131196 (E_RNA) where: Base-Base interactions energy: -170.118 where: short stacking energy: -75.879 Base-Backbone interact. energy: -0.002 local terms energy: -86.011307 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -255.645019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.645019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.645019 (E_RNA) where: Base-Base interactions energy: -173.141 where: short stacking energy: -73.455 Base-Backbone interact. energy: -0.690 local terms energy: -81.813868 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -251.279483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.279483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.283203 (E_RNA) where: Base-Base interactions energy: -159.346 where: short stacking energy: -69.657 Base-Backbone interact. energy: -0.122 local terms energy: -91.814864 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -238.584443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.584443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.630728 (E_RNA) where: Base-Base interactions energy: -158.023 where: short stacking energy: -62.017 Base-Backbone interact. energy: -0.003 local terms energy: -80.604262 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -167.810494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.810494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.859044 (E_RNA) where: Base-Base interactions energy: -97.090 where: short stacking energy: -51.253 Base-Backbone interact. energy: -0.591 local terms energy: -70.178342 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -203.796050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.796050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.796050 (E_RNA) where: Base-Base interactions energy: -131.272 where: short stacking energy: -56.713 Base-Backbone interact. energy: -1.173 local terms energy: -71.350903 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -16.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -169.205872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.205872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.258550 (E_RNA) where: Base-Base interactions energy: -101.709 where: short stacking energy: -50.569 Base-Backbone interact. energy: 0.163 local terms energy: -67.712616 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -11.589 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -144.601345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.601345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.628839 (E_RNA) where: Base-Base interactions energy: -80.573 where: short stacking energy: -36.554 Base-Backbone interact. energy: -0.540 local terms energy: -63.516128 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -8.648 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -132.053655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.053655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.112064 (E_RNA) where: Base-Base interactions energy: -71.740 where: short stacking energy: -38.064 Base-Backbone interact. energy: -0.713 local terms energy: -59.658757 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -131.817068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.817068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.932871 (E_RNA) where: Base-Base interactions energy: -75.772 where: short stacking energy: -40.150 Base-Backbone interact. energy: -0.311 local terms energy: -55.850257 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -248.672403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.672403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.685373 (E_RNA) where: Base-Base interactions energy: -165.465 where: short stacking energy: -69.701 Base-Backbone interact. energy: -0.242 local terms energy: -82.978089 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -250.728794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.728794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.765037 (E_RNA) where: Base-Base interactions energy: -165.997 where: short stacking energy: -75.457 Base-Backbone interact. energy: -0.013 local terms energy: -84.755214 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -246.619115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.619115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.811938 (E_RNA) where: Base-Base interactions energy: -159.883 where: short stacking energy: -79.260 Base-Backbone interact. energy: 3.029 local terms energy: -89.957505 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -249.842238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.842238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.892163 (E_RNA) where: Base-Base interactions energy: -161.950 where: short stacking energy: -75.188 Base-Backbone interact. energy: -0.006 local terms energy: -87.936513 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -231.742222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.742222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.742222 (E_RNA) where: Base-Base interactions energy: -154.420 where: short stacking energy: -67.039 Base-Backbone interact. energy: -0.031 local terms energy: -77.292037 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -203.723504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.723504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.723504 (E_RNA) where: Base-Base interactions energy: -134.113 where: short stacking energy: -54.273 Base-Backbone interact. energy: -0.104 local terms energy: -69.505940 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -8.439 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.000 (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: 122 Temperature: 1.200000 Total energy: -152.694031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.694031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.719968 (E_RNA) where: Base-Base interactions energy: -97.580 where: short stacking energy: -46.739 Base-Backbone interact. energy: -1.079 local terms energy: -54.060788 where: bonds (distance) C4'-P energy: -11.178 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: -9.923 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -148.690386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.690386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.690386 (E_RNA) where: Base-Base interactions energy: -84.340 where: short stacking energy: -43.292 Base-Backbone interact. energy: -0.533 local terms energy: -63.817761 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -131.837611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.837611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.108279 (E_RNA) where: Base-Base interactions energy: -86.812 where: short stacking energy: -31.759 Base-Backbone interact. energy: -0.239 local terms energy: -45.057789 where: bonds (distance) C4'-P energy: -10.598 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -3.133 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -133.434373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.434373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.589527 (E_RNA) where: Base-Base interactions energy: -71.239 where: short stacking energy: -35.328 Base-Backbone interact. energy: -0.389 local terms energy: -61.961957 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -249.786495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.786495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.851594 (E_RNA) where: Base-Base interactions energy: -162.020 where: short stacking energy: -70.997 Base-Backbone interact. energy: -0.021 local terms energy: -87.810333 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -257.454651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.454651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.454651 (E_RNA) where: Base-Base interactions energy: -171.124 where: short stacking energy: -73.659 Base-Backbone interact. energy: -0.906 local terms energy: -85.425000 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -255.644662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.644662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.654579 (E_RNA) where: Base-Base interactions energy: -163.758 where: short stacking energy: -76.172 Base-Backbone interact. energy: -1.362 local terms energy: -90.534398 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -244.332198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.332198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.358588 (E_RNA) where: Base-Base interactions energy: -170.233 where: short stacking energy: -71.775 Base-Backbone interact. energy: 1.132 local terms energy: -75.257368 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -8.248 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -241.984601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.984601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.013003 (E_RNA) where: Base-Base interactions energy: -158.977 where: short stacking energy: -72.714 Base-Backbone interact. energy: -0.673 local terms energy: -82.363045 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -195.910727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.910727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.940195 (E_RNA) where: Base-Base interactions energy: -119.717 where: short stacking energy: -60.158 Base-Backbone interact. energy: -0.407 local terms energy: -75.816787 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -185.507723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.507723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.512818 (E_RNA) where: Base-Base interactions energy: -118.234 where: short stacking energy: -55.352 Base-Backbone interact. energy: -0.214 local terms energy: -67.064763 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -157.441480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.441480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.441480 (E_RNA) where: Base-Base interactions energy: -96.108 where: short stacking energy: -39.652 Base-Backbone interact. energy: -0.498 local terms energy: -60.835844 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -141.437684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.437684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.522229 (E_RNA) where: Base-Base interactions energy: -90.702 where: short stacking energy: -45.784 Base-Backbone interact. energy: -0.117 local terms energy: -50.703097 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -5.062 tors. eta vs tors. theta energy: -11.425 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -135.243345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.243345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.243345 (E_RNA) where: Base-Base interactions energy: -81.166 where: short stacking energy: -37.976 Base-Backbone interact. energy: -0.114 local terms energy: -53.962876 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -10.614 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -252.041073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.041073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.041073 (E_RNA) where: Base-Base interactions energy: -162.425 where: short stacking energy: -75.522 Base-Backbone interact. energy: 1.369 local terms energy: -90.984149 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -249.166892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.166892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.368005 (E_RNA) where: Base-Base interactions energy: -163.601 where: short stacking energy: -68.616 Base-Backbone interact. energy: -0.558 local terms energy: -85.208968 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -246.046277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.046277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.112656 (E_RNA) where: Base-Base interactions energy: -164.128 where: short stacking energy: -72.200 Base-Backbone interact. energy: 0.195 local terms energy: -82.179197 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -244.210883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.210883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.273298 (E_RNA) where: Base-Base interactions energy: -161.366 where: short stacking energy: -67.593 Base-Backbone interact. energy: -0.529 local terms energy: -82.377979 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -231.647674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.647674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.656311 (E_RNA) where: Base-Base interactions energy: -158.068 where: short stacking energy: -63.541 Base-Backbone interact. energy: -0.230 local terms energy: -73.358069 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -184.308773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.308773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.539502 (E_RNA) where: Base-Base interactions energy: -102.748 where: short stacking energy: -49.626 Base-Backbone interact. energy: -0.056 local terms energy: -81.735210 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -165.143495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.143495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.323292 (E_RNA) where: Base-Base interactions energy: -103.935 where: short stacking energy: -46.512 Base-Backbone interact. energy: -0.351 local terms energy: -61.037413 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -6.411 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -161.527623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.527623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.603324 (E_RNA) where: Base-Base interactions energy: -86.943 where: short stacking energy: -46.551 Base-Backbone interact. energy: 0.593 local terms energy: -75.253302 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -162.911329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.911329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.952372 (E_RNA) where: Base-Base interactions energy: -101.518 where: short stacking energy: -47.227 Base-Backbone interact. energy: -1.098 local terms energy: -60.336254 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -119.924004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.924004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.930670 (E_RNA) where: Base-Base interactions energy: -67.491 where: short stacking energy: -27.512 Base-Backbone interact. energy: -0.008 local terms energy: -52.431317 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -6.881 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -247.986450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.986450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.039191 (E_RNA) where: Base-Base interactions energy: -162.624 where: short stacking energy: -77.149 Base-Backbone interact. energy: -0.032 local terms energy: -85.383275 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -252.533768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.533768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.533768 (E_RNA) where: Base-Base interactions energy: -162.840 where: short stacking energy: -70.026 Base-Backbone interact. energy: -1.024 local terms energy: -88.669473 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -246.205727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.205727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.205727 (E_RNA) where: Base-Base interactions energy: -167.808 where: short stacking energy: -71.792 Base-Backbone interact. energy: -0.315 local terms energy: -78.082717 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -242.494515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.494515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.499917 (E_RNA) where: Base-Base interactions energy: -165.885 where: short stacking energy: -70.531 Base-Backbone interact. energy: -0.200 local terms energy: -76.414352 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -11.146 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -239.733743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.733743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.763402 (E_RNA) where: Base-Base interactions energy: -165.475 where: short stacking energy: -75.049 Base-Backbone interact. energy: -0.023 local terms energy: -74.264832 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -166.563207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.563207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.711887 (E_RNA) where: Base-Base interactions energy: -98.440 where: short stacking energy: -44.592 Base-Backbone interact. energy: -0.471 local terms energy: -67.800281 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -10.151 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -163.589449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.589449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.589449 (E_RNA) where: Base-Base interactions energy: -84.692 where: short stacking energy: -42.535 Base-Backbone interact. energy: -0.070 local terms energy: -78.827481 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -14.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -152.723926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.723926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.770974 (E_RNA) where: Base-Base interactions energy: -87.594 where: short stacking energy: -43.902 Base-Backbone interact. energy: -0.297 local terms energy: -64.880492 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -156.821211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.821211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.889847 (E_RNA) where: Base-Base interactions energy: -101.185 where: short stacking energy: -41.412 Base-Backbone interact. energy: -0.755 local terms energy: -54.949704 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -11.229 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -134.781883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.781883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.095566 (E_RNA) where: Base-Base interactions energy: -74.947 where: short stacking energy: -36.702 Base-Backbone interact. energy: 0.062 local terms energy: -60.211191 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -255.169121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.169121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.169121 (E_RNA) where: Base-Base interactions energy: -169.369 where: short stacking energy: -78.155 Base-Backbone interact. energy: -0.037 local terms energy: -85.763362 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -259.459482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.459482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.572288 (E_RNA) where: Base-Base interactions energy: -166.541 where: short stacking energy: -70.599 Base-Backbone interact. energy: -0.077 local terms energy: -92.954555 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -251.079641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.079641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.222010 (E_RNA) where: Base-Base interactions energy: -164.712 where: short stacking energy: -74.626 Base-Backbone interact. energy: -0.003 local terms energy: -86.506545 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -246.427916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.427916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.427916 (E_RNA) where: Base-Base interactions energy: -166.208 where: short stacking energy: -73.538 Base-Backbone interact. energy: -0.019 local terms energy: -80.201181 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -21.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -240.645242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.645242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.696950 (E_RNA) where: Base-Base interactions energy: -163.332 where: short stacking energy: -70.263 Base-Backbone interact. energy: -0.163 local terms energy: -77.202268 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -158.883999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.883999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.979746 (E_RNA) where: Base-Base interactions energy: -96.386 where: short stacking energy: -41.568 Base-Backbone interact. energy: -0.057 local terms energy: -62.536152 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -10.346 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -159.615574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.615574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.615574 (E_RNA) where: Base-Base interactions energy: -96.362 where: short stacking energy: -43.038 Base-Backbone interact. energy: -0.319 local terms energy: -62.934578 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -149.582859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.582859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.582859 (E_RNA) where: Base-Base interactions energy: -91.103 where: short stacking energy: -43.234 Base-Backbone interact. energy: -1.156 local terms energy: -57.324213 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -160.739712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.739712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.746298 (E_RNA) where: Base-Base interactions energy: -102.241 where: short stacking energy: -47.382 Base-Backbone interact. energy: -0.929 local terms energy: -57.576399 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -132.049763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.049763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.067593 (E_RNA) where: Base-Base interactions energy: -73.587 where: short stacking energy: -25.615 Base-Backbone interact. energy: -0.887 local terms energy: -57.592881 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -256.023028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.023028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.055359 (E_RNA) where: Base-Base interactions energy: -167.025 where: short stacking energy: -71.363 Base-Backbone interact. energy: -0.173 local terms energy: -88.857613 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -252.377292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.377292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.396391 (E_RNA) where: Base-Base interactions energy: -163.442 where: short stacking energy: -69.722 Base-Backbone interact. energy: -0.416 local terms energy: -88.538050 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -255.209509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.209509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.209509 (E_RNA) where: Base-Base interactions energy: -171.563 where: short stacking energy: -75.931 Base-Backbone interact. energy: -0.280 local terms energy: -83.366623 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -244.233593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.233593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.294768 (E_RNA) where: Base-Base interactions energy: -159.489 where: short stacking energy: -71.055 Base-Backbone interact. energy: -0.001 local terms energy: -84.805403 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -240.262612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.262612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.268433 (E_RNA) where: Base-Base interactions energy: -156.179 where: short stacking energy: -64.562 Base-Backbone interact. energy: -1.122 local terms energy: -82.967527 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -166.214212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.214212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.214212 (E_RNA) where: Base-Base interactions energy: -100.044 where: short stacking energy: -49.555 Base-Backbone interact. energy: -0.362 local terms energy: -65.808011 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -13.659 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -138.734115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.734115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.753999 (E_RNA) where: Base-Base interactions energy: -81.672 where: short stacking energy: -35.583 Base-Backbone interact. energy: 0.159 local terms energy: -57.241744 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -9.318 flat angles C4'-P-C4' energy: -11.028 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -169.760303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.760303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.801606 (E_RNA) where: Base-Base interactions energy: -103.288 where: short stacking energy: -48.522 Base-Backbone interact. energy: -0.001 local terms energy: -66.512906 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -134.553651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.553651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.573191 (E_RNA) where: Base-Base interactions energy: -80.921 where: short stacking energy: -35.301 Base-Backbone interact. energy: -0.236 local terms energy: -53.416784 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -9.581 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -2.896 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -129.453328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.453328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.503464 (E_RNA) where: Base-Base interactions energy: -82.485 where: short stacking energy: -41.421 Base-Backbone interact. energy: -0.612 local terms energy: -46.406568 where: bonds (distance) C4'-P energy: -7.683 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -3.700 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -261.598493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.598493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.622228 (E_RNA) where: Base-Base interactions energy: -167.855 where: short stacking energy: -78.000 Base-Backbone interact. energy: -0.002 local terms energy: -93.764788 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -250.904572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.904572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.904572 (E_RNA) where: Base-Base interactions energy: -172.468 where: short stacking energy: -75.785 Base-Backbone interact. energy: -0.001 local terms energy: -78.435509 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -243.015071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.015071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.073888 (E_RNA) where: Base-Base interactions energy: -159.341 where: short stacking energy: -65.724 Base-Backbone interact. energy: 0.421 local terms energy: -84.154276 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -242.968955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.968955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.968955 (E_RNA) where: Base-Base interactions energy: -158.119 where: short stacking energy: -70.946 Base-Backbone interact. energy: 0.086 local terms energy: -84.936273 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -244.436629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.436629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.436629 (E_RNA) where: Base-Base interactions energy: -161.975 where: short stacking energy: -70.367 Base-Backbone interact. energy: -0.576 local terms energy: -81.886252 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -163.257255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.257255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.273851 (E_RNA) where: Base-Base interactions energy: -104.321 where: short stacking energy: -51.097 Base-Backbone interact. energy: 0.367 local terms energy: -59.319985 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -10.157 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -188.585507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.585507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.585507 (E_RNA) where: Base-Base interactions energy: -122.584 where: short stacking energy: -50.962 Base-Backbone interact. energy: -0.265 local terms energy: -65.736376 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -12.588 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -145.210145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.210145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.248505 (E_RNA) where: Base-Base interactions energy: -84.769 where: short stacking energy: -38.052 Base-Backbone interact. energy: -0.752 local terms energy: -59.727086 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -3.163 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -150.175364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.175364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.314190 (E_RNA) where: Base-Base interactions energy: -88.241 where: short stacking energy: -44.163 Base-Backbone interact. energy: -0.530 local terms energy: -61.543453 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -8.930 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -136.669007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.669007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.768854 (E_RNA) where: Base-Base interactions energy: -67.030 where: short stacking energy: -27.654 Base-Backbone interact. energy: -0.577 local terms energy: -69.161863 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -254.265373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.265373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.283345 (E_RNA) where: Base-Base interactions energy: -164.667 where: short stacking energy: -70.201 Base-Backbone interact. energy: -0.094 local terms energy: -89.522838 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -249.077324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.077324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.077324 (E_RNA) where: Base-Base interactions energy: -166.834 where: short stacking energy: -72.415 Base-Backbone interact. energy: -0.875 local terms energy: -81.367875 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -21.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -245.083208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.083208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.209702 (E_RNA) where: Base-Base interactions energy: -166.925 where: short stacking energy: -73.880 Base-Backbone interact. energy: -0.090 local terms energy: -78.195150 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -240.694229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.694229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.815664 (E_RNA) where: Base-Base interactions energy: -163.290 where: short stacking energy: -60.749 Base-Backbone interact. energy: -1.493 local terms energy: -76.032798 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -237.182145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.182145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.227089 (E_RNA) where: Base-Base interactions energy: -158.983 where: short stacking energy: -63.715 Base-Backbone interact. energy: -0.301 local terms energy: -77.943567 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -18.612 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -184.337703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.337703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.337703 (E_RNA) where: Base-Base interactions energy: -111.571 where: short stacking energy: -52.736 Base-Backbone interact. energy: 0.810 local terms energy: -73.577118 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -153.193552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.193552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.213534 (E_RNA) where: Base-Base interactions energy: -87.399 where: short stacking energy: -42.772 Base-Backbone interact. energy: -0.024 local terms energy: -65.790031 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -10.970 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -139.906033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.906033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.977450 (E_RNA) where: Base-Base interactions energy: -81.234 where: short stacking energy: -28.778 Base-Backbone interact. energy: -0.254 local terms energy: -58.490111 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -8.422 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -154.595474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.595474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.595474 (E_RNA) where: Base-Base interactions energy: -89.215 where: short stacking energy: -28.310 Base-Backbone interact. energy: -0.430 local terms energy: -64.950099 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -125.879958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.879958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.879958 (E_RNA) where: Base-Base interactions energy: -67.000 where: short stacking energy: -27.616 Base-Backbone interact. energy: -0.401 local terms energy: -58.479157 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -258.984506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.984506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.025349 (E_RNA) where: Base-Base interactions energy: -171.397 where: short stacking energy: -73.106 Base-Backbone interact. energy: -0.083 local terms energy: -87.545729 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -260.384604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.384604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.384604 (E_RNA) where: Base-Base interactions energy: -174.583 where: short stacking energy: -75.829 Base-Backbone interact. energy: -0.756 local terms energy: -85.044948 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -241.681927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.681927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.681927 (E_RNA) where: Base-Base interactions energy: -160.210 where: short stacking energy: -71.300 Base-Backbone interact. energy: -0.078 local terms energy: -81.393647 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -251.292756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.292756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.292756 (E_RNA) where: Base-Base interactions energy: -174.548 where: short stacking energy: -78.684 Base-Backbone interact. energy: -0.571 local terms energy: -76.173573 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -233.072469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.072469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.124993 (E_RNA) where: Base-Base interactions energy: -153.736 where: short stacking energy: -66.662 Base-Backbone interact. energy: -0.059 local terms energy: -79.329660 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -193.948280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.948280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.948280 (E_RNA) where: Base-Base interactions energy: -119.932 where: short stacking energy: -50.974 Base-Backbone interact. energy: -0.021 local terms energy: -73.994986 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -15.194 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -150.769797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.769797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.769797 (E_RNA) where: Base-Base interactions energy: -82.459 where: short stacking energy: -44.213 Base-Backbone interact. energy: 1.191 local terms energy: -69.501058 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -12.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -149.137611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.137611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.137611 (E_RNA) where: Base-Base interactions energy: -91.987 where: short stacking energy: -38.356 Base-Backbone interact. energy: -0.268 local terms energy: -56.883253 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -9.577 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -7.130 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -125.901884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.901884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.920431 (E_RNA) where: Base-Base interactions energy: -64.325 where: short stacking energy: -34.894 Base-Backbone interact. energy: -0.084 local terms energy: -61.511530 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -148.894725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.894725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.908748 (E_RNA) where: Base-Base interactions energy: -88.957 where: short stacking energy: -39.926 Base-Backbone interact. energy: -0.171 local terms energy: -59.780966 where: bonds (distance) C4'-P energy: -10.515 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -11.033 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -259.382730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.382730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.382730 (E_RNA) where: Base-Base interactions energy: -172.407 where: short stacking energy: -75.058 Base-Backbone interact. energy: -0.212 local terms energy: -86.763530 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -248.617294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.617294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.677992 (E_RNA) where: Base-Base interactions energy: -164.807 where: short stacking energy: -71.229 Base-Backbone interact. energy: 0.690 local terms energy: -84.560812 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -24.083 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: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -246.864359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.864359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.929865 (E_RNA) where: Base-Base interactions energy: -165.540 where: short stacking energy: -73.058 Base-Backbone interact. energy: -0.286 local terms energy: -81.103923 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -245.636717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.636717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.767754 (E_RNA) where: Base-Base interactions energy: -166.227 where: short stacking energy: -76.529 Base-Backbone interact. energy: -0.018 local terms energy: -79.522212 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -236.945714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.945714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.945714 (E_RNA) where: Base-Base interactions energy: -164.166 where: short stacking energy: -75.716 Base-Backbone interact. energy: -0.301 local terms energy: -72.479359 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -8.156 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -229.945196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.945196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.196951 (E_RNA) where: Base-Base interactions energy: -152.918 where: short stacking energy: -64.279 Base-Backbone interact. energy: -0.001 local terms energy: -77.277871 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -147.028168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.028168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.028168 (E_RNA) where: Base-Base interactions energy: -82.388 where: short stacking energy: -41.133 Base-Backbone interact. energy: -0.956 local terms energy: -63.683938 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -10.462 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -13.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -181.355167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.355167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.395802 (E_RNA) where: Base-Base interactions energy: -116.588 where: short stacking energy: -52.261 Base-Backbone interact. energy: -0.123 local terms energy: -64.684212 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -132.172988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.172988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.193776 (E_RNA) where: Base-Base interactions energy: -75.239 where: short stacking energy: -37.391 Base-Backbone interact. energy: -0.430 local terms energy: -56.525336 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -124.094445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.094445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.237932 (E_RNA) where: Base-Base interactions energy: -74.449 where: short stacking energy: -39.262 Base-Backbone interact. energy: -0.216 local terms energy: -49.572253 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -2.266 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -253.652329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.652329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.686427 (E_RNA) where: Base-Base interactions energy: -163.262 where: short stacking energy: -71.975 Base-Backbone interact. energy: -0.004 local terms energy: -90.420329 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -252.909128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.909128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.909128 (E_RNA) where: Base-Base interactions energy: -165.981 where: short stacking energy: -71.927 Base-Backbone interact. energy: -0.897 local terms energy: -86.030407 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -246.638769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.638769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.660713 (E_RNA) where: Base-Base interactions energy: -163.629 where: short stacking energy: -69.609 Base-Backbone interact. energy: -0.735 local terms energy: -82.297249 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -245.214926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.214926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.233851 (E_RNA) where: Base-Base interactions energy: -173.944 where: short stacking energy: -77.775 Base-Backbone interact. energy: -0.001 local terms energy: -71.289239 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -9.723 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -20.605 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -243.546019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.546019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.546019 (E_RNA) where: Base-Base interactions energy: -165.122 where: short stacking energy: -73.290 Base-Backbone interact. energy: -0.000 local terms energy: -78.423576 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -10.472 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -231.820579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.820579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.871843 (E_RNA) where: Base-Base interactions energy: -163.829 where: short stacking energy: -69.506 Base-Backbone interact. energy: -0.100 local terms energy: -67.942638 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -8.074 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -162.849057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.849057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.893011 (E_RNA) where: Base-Base interactions energy: -93.958 where: short stacking energy: -41.072 Base-Backbone interact. energy: -0.846 local terms energy: -68.088577 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -15.088 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -161.387026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.387026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.387026 (E_RNA) where: Base-Base interactions energy: -91.526 where: short stacking energy: -32.049 Base-Backbone interact. energy: -0.111 local terms energy: -69.750045 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -10.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -132.283367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.283367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.316601 (E_RNA) where: Base-Base interactions energy: -71.918 where: short stacking energy: -36.160 Base-Backbone interact. energy: -0.300 local terms energy: -60.099008 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -128.142941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.142941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.322795 (E_RNA) where: Base-Base interactions energy: -75.629 where: short stacking energy: -32.746 Base-Backbone interact. energy: -0.205 local terms energy: -52.487962 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -5.561 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -253.715039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.715039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.715039 (E_RNA) where: Base-Base interactions energy: -167.408 where: short stacking energy: -74.640 Base-Backbone interact. energy: -0.076 local terms energy: -86.231087 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -248.138055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.138055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.157109 (E_RNA) where: Base-Base interactions energy: -166.114 where: short stacking energy: -75.035 Base-Backbone interact. energy: -1.010 local terms energy: -81.033841 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -250.942678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.942678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.967333 (E_RNA) where: Base-Base interactions energy: -162.691 where: short stacking energy: -72.564 Base-Backbone interact. energy: -0.001 local terms energy: -88.276310 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -235.275856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.275856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.275856 (E_RNA) where: Base-Base interactions energy: -164.301 where: short stacking energy: -66.486 Base-Backbone interact. energy: 0.123 local terms energy: -71.097788 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -9.618 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -239.468057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.468057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.468057 (E_RNA) where: Base-Base interactions energy: -161.532 where: short stacking energy: -74.079 Base-Backbone interact. energy: -1.140 local terms energy: -76.796612 where: bonds (distance) C4'-P energy: -8.358 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -215.893439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.893439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.905306 (E_RNA) where: Base-Base interactions energy: -137.184 where: short stacking energy: -58.267 Base-Backbone interact. energy: -0.114 local terms energy: -78.607267 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -149.130202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.130202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.228131 (E_RNA) where: Base-Base interactions energy: -85.447 where: short stacking energy: -37.122 Base-Backbone interact. energy: -0.094 local terms energy: -63.687045 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -8.473 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -149.751754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.751754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.751754 (E_RNA) where: Base-Base interactions energy: -90.836 where: short stacking energy: -41.496 Base-Backbone interact. energy: -0.267 local terms energy: -58.648308 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -145.480376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.480376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.546414 (E_RNA) where: Base-Base interactions energy: -85.208 where: short stacking energy: -44.011 Base-Backbone interact. energy: -0.081 local terms energy: -60.256607 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -129.237819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.237819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.718043 (E_RNA) where: Base-Base interactions energy: -79.240 where: short stacking energy: -35.988 Base-Backbone interact. energy: -0.499 local terms energy: -49.979500 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -7.610 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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -257.082710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.082710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.123165 (E_RNA) where: Base-Base interactions energy: -172.711 where: short stacking energy: -74.881 Base-Backbone interact. energy: -0.360 local terms energy: -84.051587 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -251.351657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.351657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.377945 (E_RNA) where: Base-Base interactions energy: -168.363 where: short stacking energy: -75.086 Base-Backbone interact. energy: 0.958 local terms energy: -83.972502 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -249.737810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.737810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.737810 (E_RNA) where: Base-Base interactions energy: -163.308 where: short stacking energy: -73.367 Base-Backbone interact. energy: -0.002 local terms energy: -86.427115 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -242.468523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.468523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.468523 (E_RNA) where: Base-Base interactions energy: -164.954 where: short stacking energy: -69.808 Base-Backbone interact. energy: -0.265 local terms energy: -77.249748 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -239.893922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.893922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.100111 (E_RNA) where: Base-Base interactions energy: -154.663 where: short stacking energy: -74.128 Base-Backbone interact. energy: -0.001 local terms energy: -85.435936 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -23.983 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -214.871999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.871999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.895502 (E_RNA) where: Base-Base interactions energy: -144.272 where: short stacking energy: -56.851 Base-Backbone interact. energy: -0.221 local terms energy: -70.402006 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -17.537 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -158.734208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.734208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.766903 (E_RNA) where: Base-Base interactions energy: -92.558 where: short stacking energy: -46.458 Base-Backbone interact. energy: -0.770 local terms energy: -65.439201 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -147.034692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.034692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.176166 (E_RNA) where: Base-Base interactions energy: -88.069 where: short stacking energy: -50.192 Base-Backbone interact. energy: -0.035 local terms energy: -59.072399 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -10.751 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -138.722402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.722402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.930039 (E_RNA) where: Base-Base interactions energy: -85.122 where: short stacking energy: -49.993 Base-Backbone interact. energy: -0.219 local terms energy: -53.588776 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -11.025 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -160.592220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.592220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.607347 (E_RNA) where: Base-Base interactions energy: -94.370 where: short stacking energy: -39.304 Base-Backbone interact. energy: -0.165 local terms energy: -66.073168 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -254.256787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.256787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.279578 (E_RNA) where: Base-Base interactions energy: -167.176 where: short stacking energy: -74.064 Base-Backbone interact. energy: -0.586 local terms energy: -86.518087 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -258.676337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.676337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.676337 (E_RNA) where: Base-Base interactions energy: -169.680 where: short stacking energy: -76.033 Base-Backbone interact. energy: -0.212 local terms energy: -88.783947 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -245.193605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.193605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.312595 (E_RNA) where: Base-Base interactions energy: -167.229 where: short stacking energy: -75.878 Base-Backbone interact. energy: -0.303 local terms energy: -77.781093 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -239.978849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.978849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.978849 (E_RNA) where: Base-Base interactions energy: -161.385 where: short stacking energy: -68.026 Base-Backbone interact. energy: -0.010 local terms energy: -78.583905 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -12.083 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: -0.000 (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: 135 Temperature: 1.100000 Total energy: -245.163452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.163452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.163452 (E_RNA) where: Base-Base interactions energy: -163.457 where: short stacking energy: -70.036 Base-Backbone interact. energy: -0.196 local terms energy: -81.509910 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -225.341424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.341424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.378388 (E_RNA) where: Base-Base interactions energy: -145.534 where: short stacking energy: -56.560 Base-Backbone interact. energy: 0.232 local terms energy: -80.076036 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -169.769775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.769775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.769775 (E_RNA) where: Base-Base interactions energy: -104.133 where: short stacking energy: -50.540 Base-Backbone interact. energy: -0.518 local terms energy: -65.118146 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -3.438 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -143.244453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.244453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.405682 (E_RNA) where: Base-Base interactions energy: -85.185 where: short stacking energy: -37.256 Base-Backbone interact. energy: -0.325 local terms energy: -57.896602 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -123.377499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.377499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.597916 (E_RNA) where: Base-Base interactions energy: -67.826 where: short stacking energy: -31.352 Base-Backbone interact. energy: -0.058 local terms energy: -55.713859 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -155.641384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.641384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.726782 (E_RNA) where: Base-Base interactions energy: -95.360 where: short stacking energy: -40.822 Base-Backbone interact. energy: 2.463 local terms energy: -62.829400 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -6.228 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -256.103235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.103235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.146099 (E_RNA) where: Base-Base interactions energy: -167.233 where: short stacking energy: -78.250 Base-Backbone interact. energy: -0.277 local terms energy: -88.636193 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -255.241102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.241102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.259287 (E_RNA) where: Base-Base interactions energy: -165.382 where: short stacking energy: -77.228 Base-Backbone interact. energy: -0.423 local terms energy: -89.454068 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -245.098932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.098932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.125805 (E_RNA) where: Base-Base interactions energy: -159.732 where: short stacking energy: -70.435 Base-Backbone interact. energy: -0.252 local terms energy: -85.141480 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -237.914783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.914783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.944785 (E_RNA) where: Base-Base interactions energy: -160.505 where: short stacking energy: -67.760 Base-Backbone interact. energy: -0.587 local terms energy: -76.852448 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -239.032472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.032472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.032472 (E_RNA) where: Base-Base interactions energy: -156.821 where: short stacking energy: -73.864 Base-Backbone interact. energy: -0.002 local terms energy: -82.209785 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -219.853407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.853407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.895902 (E_RNA) where: Base-Base interactions energy: -146.084 where: short stacking energy: -55.851 Base-Backbone interact. energy: -0.014 local terms energy: -73.797676 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -11.061 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -174.993337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.993337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.005290 (E_RNA) where: Base-Base interactions energy: -110.029 where: short stacking energy: -48.565 Base-Backbone interact. energy: -0.115 local terms energy: -64.861293 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -10.767 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -144.404929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.404929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.404929 (E_RNA) where: Base-Base interactions energy: -87.048 where: short stacking energy: -39.468 Base-Backbone interact. energy: -0.736 local terms energy: -56.620592 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -3.832 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -9.618 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -133.361660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.361660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.398324 (E_RNA) where: Base-Base interactions energy: -81.297 where: short stacking energy: -41.433 Base-Backbone interact. energy: -0.321 local terms energy: -51.780250 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -5.875 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -110.763051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.763051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.763051 (E_RNA) where: Base-Base interactions energy: -59.602 where: short stacking energy: -32.423 Base-Backbone interact. energy: -0.277 local terms energy: -50.883709 where: bonds (distance) C4'-P energy: -7.967 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -4.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -259.279929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.279929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.313833 (E_RNA) where: Base-Base interactions energy: -173.680 where: short stacking energy: -75.546 Base-Backbone interact. energy: -0.000 local terms energy: -85.633247 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -249.840435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.840435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.840435 (E_RNA) where: Base-Base interactions energy: -165.175 where: short stacking energy: -69.289 Base-Backbone interact. energy: -0.103 local terms energy: -84.562255 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -242.107030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.107030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.111601 (E_RNA) where: Base-Base interactions energy: -164.687 where: short stacking energy: -74.737 Base-Backbone interact. energy: -0.034 local terms energy: -77.390700 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -247.228676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.228676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.231198 (E_RNA) where: Base-Base interactions energy: -165.663 where: short stacking energy: -72.052 Base-Backbone interact. energy: -0.002 local terms energy: -81.566287 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -239.368750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.368750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.446277 (E_RNA) where: Base-Base interactions energy: -160.656 where: short stacking energy: -62.560 Base-Backbone interact. energy: -0.003 local terms energy: -78.787069 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -226.905503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.905503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.905503 (E_RNA) where: Base-Base interactions energy: -155.889 where: short stacking energy: -63.761 Base-Backbone interact. energy: -0.223 local terms energy: -70.793323 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -9.881 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -159.593445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.593445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.593445 (E_RNA) where: Base-Base interactions energy: -90.388 where: short stacking energy: -41.686 Base-Backbone interact. energy: -0.809 local terms energy: -68.396608 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -145.601969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.601969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.651549 (E_RNA) where: Base-Base interactions energy: -86.565 where: short stacking energy: -38.983 Base-Backbone interact. energy: 0.335 local terms energy: -59.421673 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -153.137582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.137582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.272303 (E_RNA) where: Base-Base interactions energy: -96.985 where: short stacking energy: -39.839 Base-Backbone interact. energy: -0.084 local terms energy: -56.202614 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -8.095 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -137.139425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.139425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.175757 (E_RNA) where: Base-Base interactions energy: -85.912 where: short stacking energy: -36.924 Base-Backbone interact. energy: -0.038 local terms energy: -51.225995 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -258.358479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.358479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.404347 (E_RNA) where: Base-Base interactions energy: -170.126 where: short stacking energy: -78.333 Base-Backbone interact. energy: -0.001 local terms energy: -88.277336 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -258.484664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.484664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.484664 (E_RNA) where: Base-Base interactions energy: -172.388 where: short stacking energy: -76.513 Base-Backbone interact. energy: -0.031 local terms energy: -86.065021 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -249.457606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.457606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.459872 (E_RNA) where: Base-Base interactions energy: -161.654 where: short stacking energy: -71.509 Base-Backbone interact. energy: -0.100 local terms energy: -87.705689 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -248.699196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.699196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.728432 (E_RNA) where: Base-Base interactions energy: -172.677 where: short stacking energy: -76.090 Base-Backbone interact. energy: -0.002 local terms energy: -76.049451 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -8.303 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -242.171946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.171946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.201942 (E_RNA) where: Base-Base interactions energy: -154.969 where: short stacking energy: -68.359 Base-Backbone interact. energy: -0.284 local terms energy: -86.949468 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -236.970308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.970308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.038153 (E_RNA) where: Base-Base interactions energy: -157.536 where: short stacking energy: -72.153 Base-Backbone interact. energy: -0.021 local terms energy: -79.481429 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -155.956702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.956702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.960348 (E_RNA) where: Base-Base interactions energy: -89.054 where: short stacking energy: -48.093 Base-Backbone interact. energy: -0.148 local terms energy: -66.758427 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -9.071 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -15.425 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -160.577070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.577070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.669697 (E_RNA) where: Base-Base interactions energy: -101.814 where: short stacking energy: -40.056 Base-Backbone interact. energy: -0.034 local terms energy: -58.821959 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -3.586 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -147.250914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.250914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.415982 (E_RNA) where: Base-Base interactions energy: -83.386 where: short stacking energy: -44.917 Base-Backbone interact. energy: -1.064 local terms energy: -62.966163 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -142.153312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.153312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.176871 (E_RNA) where: Base-Base interactions energy: -82.497 where: short stacking energy: -37.081 Base-Backbone interact. energy: 3.030 local terms energy: -62.710369 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -257.139636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.139636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.150754 (E_RNA) where: Base-Base interactions energy: -168.000 where: short stacking energy: -78.671 Base-Backbone interact. energy: -0.228 local terms energy: -88.922460 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -251.368399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.368399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.369612 (E_RNA) where: Base-Base interactions energy: -165.297 where: short stacking energy: -73.827 Base-Backbone interact. energy: -0.098 local terms energy: -85.974414 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -249.306420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.306420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.328775 (E_RNA) where: Base-Base interactions energy: -172.709 where: short stacking energy: -79.225 Base-Backbone interact. energy: -0.015 local terms energy: -76.604321 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -10.772 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -244.478747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.478747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.478747 (E_RNA) where: Base-Base interactions energy: -161.774 where: short stacking energy: -70.448 Base-Backbone interact. energy: -0.185 local terms energy: -82.519656 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -236.128080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.128080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.150488 (E_RNA) where: Base-Base interactions energy: -154.136 where: short stacking energy: -63.250 Base-Backbone interact. energy: -0.051 local terms energy: -81.964218 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -224.503574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.503574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.524062 (E_RNA) where: Base-Base interactions energy: -144.610 where: short stacking energy: -67.004 Base-Backbone interact. energy: -0.003 local terms energy: -79.911604 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -151.430288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.430288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.535013 (E_RNA) where: Base-Base interactions energy: -86.153 where: short stacking energy: -49.596 Base-Backbone interact. energy: -0.178 local terms energy: -65.203930 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -146.652470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.652470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.813946 (E_RNA) where: Base-Base interactions energy: -83.999 where: short stacking energy: -46.821 Base-Backbone interact. energy: -0.201 local terms energy: -62.613483 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -11.048 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -148.934605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.934605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.082965 (E_RNA) where: Base-Base interactions energy: -76.568 where: short stacking energy: -39.121 Base-Backbone interact. energy: -0.229 local terms energy: -72.286028 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -132.930781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.930781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.930781 (E_RNA) where: Base-Base interactions energy: -78.997 where: short stacking energy: -37.066 Base-Backbone interact. energy: -0.039 local terms energy: -53.894673 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -3.246 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -257.010533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.010533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.101737 (E_RNA) where: Base-Base interactions energy: -164.273 where: short stacking energy: -74.019 Base-Backbone interact. energy: -0.688 local terms energy: -92.140588 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -247.683254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.683254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.683254 (E_RNA) where: Base-Base interactions energy: -161.474 where: short stacking energy: -71.137 Base-Backbone interact. energy: -0.001 local terms energy: -86.208089 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -246.216669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.216669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.229366 (E_RNA) where: Base-Base interactions energy: -159.918 where: short stacking energy: -66.106 Base-Backbone interact. energy: -0.139 local terms energy: -86.173304 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -242.904220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.904220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.965799 (E_RNA) where: Base-Base interactions energy: -161.688 where: short stacking energy: -65.835 Base-Backbone interact. energy: 0.866 local terms energy: -82.143620 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -241.719188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.719188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.889974 (E_RNA) where: Base-Base interactions energy: -161.813 where: short stacking energy: -74.582 Base-Backbone interact. energy: -0.173 local terms energy: -79.903991 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -231.140002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.140002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.176935 (E_RNA) where: Base-Base interactions energy: -155.138 where: short stacking energy: -67.306 Base-Backbone interact. energy: -0.496 local terms energy: -75.542803 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -152.020160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.020160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.101554 (E_RNA) where: Base-Base interactions energy: -91.669 where: short stacking energy: -43.980 Base-Backbone interact. energy: -0.031 local terms energy: -60.401550 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -10.238 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -164.539777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.539777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.539777 (E_RNA) where: Base-Base interactions energy: -97.436 where: short stacking energy: -41.363 Base-Backbone interact. energy: -0.111 local terms energy: -66.991936 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -11.339 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -143.046224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.046224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.046224 (E_RNA) where: Base-Base interactions energy: -94.249 where: short stacking energy: -41.751 Base-Backbone interact. energy: -0.316 local terms energy: -48.481885 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -9.266 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -145.137998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.137998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.137998 (E_RNA) where: Base-Base interactions energy: -90.936 where: short stacking energy: -47.755 Base-Backbone interact. energy: 1.041 local terms energy: -55.243159 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -9.211 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -254.718438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.718438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.841229 (E_RNA) where: Base-Base interactions energy: -166.515 where: short stacking energy: -74.600 Base-Backbone interact. energy: -0.014 local terms energy: -88.312735 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -254.388263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.388263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.388263 (E_RNA) where: Base-Base interactions energy: -167.403 where: short stacking energy: -71.718 Base-Backbone interact. energy: -1.290 local terms energy: -85.695377 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -243.340237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.340237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.349004 (E_RNA) where: Base-Base interactions energy: -160.151 where: short stacking energy: -73.402 Base-Backbone interact. energy: -0.255 local terms energy: -82.943102 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -242.194614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.194614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.350085 (E_RNA) where: Base-Base interactions energy: -160.664 where: short stacking energy: -73.062 Base-Backbone interact. energy: 0.236 local terms energy: -81.921650 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -238.960952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.960952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.960952 (E_RNA) where: Base-Base interactions energy: -159.594 where: short stacking energy: -74.123 Base-Backbone interact. energy: -0.000 local terms energy: -79.366701 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.000 (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: 141 Temperature: 1.150000 Total energy: -232.163282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.163282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.163282 (E_RNA) where: Base-Base interactions energy: -166.334 where: short stacking energy: -66.743 Base-Backbone interact. energy: -0.105 local terms energy: -65.724809 where: bonds (distance) C4'-P energy: -9.680 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -156.124394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.124394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.124394 (E_RNA) where: Base-Base interactions energy: -92.445 where: short stacking energy: -42.812 Base-Backbone interact. energy: -0.988 local terms energy: -62.691552 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -6.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -167.348933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.348933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.348933 (E_RNA) where: Base-Base interactions energy: -106.553 where: short stacking energy: -47.583 Base-Backbone interact. energy: -0.881 local terms energy: -59.915171 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -11.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -152.930741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.930741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.930741 (E_RNA) where: Base-Base interactions energy: -87.534 where: short stacking energy: -32.418 Base-Backbone interact. energy: -1.603 local terms energy: -63.793885 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -138.203980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.203980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.203980 (E_RNA) where: Base-Base interactions energy: -76.691 where: short stacking energy: -31.718 Base-Backbone interact. energy: -0.417 local terms energy: -61.096736 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -2.966 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -257.303517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.303517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.303517 (E_RNA) where: Base-Base interactions energy: -171.896 where: short stacking energy: -77.461 Base-Backbone interact. energy: -0.002 local terms energy: -85.404880 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -252.434788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.434788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.724745 (E_RNA) where: Base-Base interactions energy: -166.321 where: short stacking energy: -73.333 Base-Backbone interact. energy: -0.001 local terms energy: -86.403002 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -246.901704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.901704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.941342 (E_RNA) where: Base-Base interactions energy: -170.083 where: short stacking energy: -75.128 Base-Backbone interact. energy: -0.158 local terms energy: -76.699904 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -20.715 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -244.109423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.109423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.109423 (E_RNA) where: Base-Base interactions energy: -167.176 where: short stacking energy: -68.017 Base-Backbone interact. energy: -0.158 local terms energy: -76.774922 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -243.954629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.954629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.960101 (E_RNA) where: Base-Base interactions energy: -162.366 where: short stacking energy: -67.641 Base-Backbone interact. energy: -0.008 local terms energy: -81.585961 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -240.937104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.937104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.937104 (E_RNA) where: Base-Base interactions energy: -171.971 where: short stacking energy: -64.049 Base-Backbone interact. energy: -0.012 local terms energy: -68.953406 where: bonds (distance) C4'-P energy: -10.523 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -164.514632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.514632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.567460 (E_RNA) where: Base-Base interactions energy: -101.158 where: short stacking energy: -43.595 Base-Backbone interact. energy: -0.795 local terms energy: -62.615069 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -154.300547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.300547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.314400 (E_RNA) where: Base-Base interactions energy: -90.701 where: short stacking energy: -44.528 Base-Backbone interact. energy: 0.646 local terms energy: -64.259531 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -5.511 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -143.522455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.522455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.703763 (E_RNA) where: Base-Base interactions energy: -91.048 where: short stacking energy: -40.802 Base-Backbone interact. energy: -0.022 local terms energy: -52.634460 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -4.478 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -131.316817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.316817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.316817 (E_RNA) where: Base-Base interactions energy: -89.607 where: short stacking energy: -34.257 Base-Backbone interact. energy: -0.703 local terms energy: -41.005951 where: bonds (distance) C4'-P energy: -7.795 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -6.709 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -260.029972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.029972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.029972 (E_RNA) where: Base-Base interactions energy: -173.698 where: short stacking energy: -77.662 Base-Backbone interact. energy: -0.018 local terms energy: -86.313955 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -253.614953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.614953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.645818 (E_RNA) where: Base-Base interactions energy: -169.463 where: short stacking energy: -72.464 Base-Backbone interact. energy: -0.435 local terms energy: -83.748178 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -251.052376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.052376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.081555 (E_RNA) where: Base-Base interactions energy: -165.790 where: short stacking energy: -77.073 Base-Backbone interact. energy: -0.237 local terms energy: -85.054449 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -250.074942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.074942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.076376 (E_RNA) where: Base-Base interactions energy: -163.620 where: short stacking energy: -71.062 Base-Backbone interact. energy: -0.078 local terms energy: -86.378556 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -236.074605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.074605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.154036 (E_RNA) where: Base-Base interactions energy: -162.457 where: short stacking energy: -72.869 Base-Backbone interact. energy: -0.691 local terms energy: -73.006035 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -236.646497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.646497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.760277 (E_RNA) where: Base-Base interactions energy: -158.457 where: short stacking energy: -66.364 Base-Backbone interact. energy: -0.366 local terms energy: -77.937970 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -22.205 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -197.110695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.110695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.143667 (E_RNA) where: Base-Base interactions energy: -129.533 where: short stacking energy: -53.465 Base-Backbone interact. energy: -0.746 local terms energy: -66.864432 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -150.578212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.578212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.622293 (E_RNA) where: Base-Base interactions energy: -93.228 where: short stacking energy: -37.148 Base-Backbone interact. energy: -1.143 local terms energy: -56.252064 where: bonds (distance) C4'-P energy: -9.596 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -143.318984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.318984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.411147 (E_RNA) where: Base-Base interactions energy: -83.403 where: short stacking energy: -33.539 Base-Backbone interact. energy: -0.167 local terms energy: -59.841297 where: bonds (distance) C4'-P energy: -10.589 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -138.803020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.803020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.007553 (E_RNA) where: Base-Base interactions energy: -81.574 where: short stacking energy: -38.995 Base-Backbone interact. energy: -0.348 local terms energy: -57.085663 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -254.118393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.118393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.221549 (E_RNA) where: Base-Base interactions energy: -169.796 where: short stacking energy: -78.911 Base-Backbone interact. energy: -0.014 local terms energy: -84.411487 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -250.255819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.255819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.324184 (E_RNA) where: Base-Base interactions energy: -163.864 where: short stacking energy: -70.694 Base-Backbone interact. energy: -0.534 local terms energy: -85.925785 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -245.546295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.546295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.709865 (E_RNA) where: Base-Base interactions energy: -157.817 where: short stacking energy: -69.513 Base-Backbone interact. energy: -0.000 local terms energy: -87.892631 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -250.500693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.500693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.500693 (E_RNA) where: Base-Base interactions energy: -172.253 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.356 local terms energy: -77.892077 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -223.873012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.873012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.873012 (E_RNA) where: Base-Base interactions energy: -147.927 where: short stacking energy: -59.606 Base-Backbone interact. energy: -0.415 local terms energy: -75.530585 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -9.998 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -237.002552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.002552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.002552 (E_RNA) where: Base-Base interactions energy: -158.026 where: short stacking energy: -65.096 Base-Backbone interact. energy: -0.075 local terms energy: -78.901121 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -155.999903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.999903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.999903 (E_RNA) where: Base-Base interactions energy: -90.675 where: short stacking energy: -37.792 Base-Backbone interact. energy: -0.344 local terms energy: -64.981383 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -10.255 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -210.669068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.669068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.683099 (E_RNA) where: Base-Base interactions energy: -145.274 where: short stacking energy: -60.188 Base-Backbone interact. energy: -0.007 local terms energy: -65.401750 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -9.890 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -17.864 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -148.104430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.104430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.162194 (E_RNA) where: Base-Base interactions energy: -87.880 where: short stacking energy: -28.888 Base-Backbone interact. energy: -0.259 local terms energy: -60.023236 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -11.807 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -4.007 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -149.862605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.862605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.946990 (E_RNA) where: Base-Base interactions energy: -88.811 where: short stacking energy: -41.613 Base-Backbone interact. energy: -0.979 local terms energy: -60.156273 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -6.103 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -252.197117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.197117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.399212 (E_RNA) where: Base-Base interactions energy: -169.078 where: short stacking energy: -67.325 Base-Backbone interact. energy: -0.018 local terms energy: -83.303845 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -253.434015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.434015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.498887 (E_RNA) where: Base-Base interactions energy: -163.409 where: short stacking energy: -73.622 Base-Backbone interact. energy: -0.649 local terms energy: -89.441559 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -222.904988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.904988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.016815 (E_RNA) where: Base-Base interactions energy: -141.942 where: short stacking energy: -65.651 Base-Backbone interact. energy: -0.003 local terms energy: -81.072236 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -240.108107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.108107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.131318 (E_RNA) where: Base-Base interactions energy: -154.327 where: short stacking energy: -66.625 Base-Backbone interact. energy: -0.004 local terms energy: -85.800367 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -244.184937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.184937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.249971 (E_RNA) where: Base-Base interactions energy: -166.173 where: short stacking energy: -70.373 Base-Backbone interact. energy: -0.097 local terms energy: -77.979922 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -232.295373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.295373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.362783 (E_RNA) where: Base-Base interactions energy: -157.220 where: short stacking energy: -77.224 Base-Backbone interact. energy: -0.090 local terms energy: -75.052817 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -143.218890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.218890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.218890 (E_RNA) where: Base-Base interactions energy: -80.750 where: short stacking energy: -33.482 Base-Backbone interact. energy: -1.616 local terms energy: -60.852805 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -172.274254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.274254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.319773 (E_RNA) where: Base-Base interactions energy: -104.847 where: short stacking energy: -43.577 Base-Backbone interact. energy: -0.283 local terms energy: -67.189721 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -10.399 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -127.460403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.460403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.658076 (E_RNA) where: Base-Base interactions energy: -74.254 where: short stacking energy: -33.804 Base-Backbone interact. energy: -0.517 local terms energy: -52.886979 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -10.831 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -139.084956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.084956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.110820 (E_RNA) where: Base-Base interactions energy: -85.268 where: short stacking energy: -36.212 Base-Backbone interact. energy: 3.842 local terms energy: -57.685304 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -251.275784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.275784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.299573 (E_RNA) where: Base-Base interactions energy: -167.607 where: short stacking energy: -74.005 Base-Backbone interact. energy: -0.462 local terms energy: -83.230346 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -244.432571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.432571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.432571 (E_RNA) where: Base-Base interactions energy: -166.366 where: short stacking energy: -75.608 Base-Backbone interact. energy: -0.047 local terms energy: -78.018904 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -245.407209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.407209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.407209 (E_RNA) where: Base-Base interactions energy: -166.094 where: short stacking energy: -68.856 Base-Backbone interact. energy: -0.094 local terms energy: -79.218821 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -242.524585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.524585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.528343 (E_RNA) where: Base-Base interactions energy: -159.805 where: short stacking energy: -70.704 Base-Backbone interact. energy: -0.008 local terms energy: -82.715146 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -11.409 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -234.979525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.979525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.211994 (E_RNA) where: Base-Base interactions energy: -154.628 where: short stacking energy: -62.296 Base-Backbone interact. energy: -0.366 local terms energy: -80.217941 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -232.488317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.488317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.488317 (E_RNA) where: Base-Base interactions energy: -156.636 where: short stacking energy: -67.436 Base-Backbone interact. energy: -0.061 local terms energy: -75.790772 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -202.426305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.426305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.508593 (E_RNA) where: Base-Base interactions energy: -132.180 where: short stacking energy: -56.221 Base-Backbone interact. energy: -0.504 local terms energy: -69.824441 where: bonds (distance) C4'-P energy: -8.911 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -141.030863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.030863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.075188 (E_RNA) where: Base-Base interactions energy: -78.562 where: short stacking energy: -33.369 Base-Backbone interact. energy: -0.145 local terms energy: -62.368259 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -134.199099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.199099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.410553 (E_RNA) where: Base-Base interactions energy: -84.814 where: short stacking energy: -42.672 Base-Backbone interact. energy: 1.238 local terms energy: -50.835048 where: bonds (distance) C4'-P energy: -8.240 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -10.310 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -124.156572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.156572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.188095 (E_RNA) where: Base-Base interactions energy: -72.167 where: short stacking energy: -35.730 Base-Backbone interact. energy: 0.308 local terms energy: -52.328840 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -2.543 tors. eta vs tors. theta energy: -9.005 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -252.519979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.519979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.520874 (E_RNA) where: Base-Base interactions energy: -164.930 where: short stacking energy: -72.938 Base-Backbone interact. energy: -0.987 local terms energy: -86.603905 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -250.776238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.776238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.896398 (E_RNA) where: Base-Base interactions energy: -165.022 where: short stacking energy: -72.552 Base-Backbone interact. energy: -0.537 local terms energy: -85.338352 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -22.125 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -245.495759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.495759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.552084 (E_RNA) where: Base-Base interactions energy: -160.138 where: short stacking energy: -71.090 Base-Backbone interact. energy: -0.215 local terms energy: -85.199222 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -245.489107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.489107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.508349 (E_RNA) where: Base-Base interactions energy: -165.007 where: short stacking energy: -70.759 Base-Backbone interact. energy: -0.053 local terms energy: -80.448377 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -228.092671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.092671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.116518 (E_RNA) where: Base-Base interactions energy: -150.674 where: short stacking energy: -64.627 Base-Backbone interact. energy: -0.122 local terms energy: -77.320355 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -227.631865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.631865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.644654 (E_RNA) where: Base-Base interactions energy: -156.706 where: short stacking energy: -63.644 Base-Backbone interact. energy: -0.718 local terms energy: -70.220578 where: bonds (distance) C4'-P energy: -10.313 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -189.200745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.200745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.219318 (E_RNA) where: Base-Base interactions energy: -114.192 where: short stacking energy: -50.984 Base-Backbone interact. energy: -0.205 local terms energy: -74.822160 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -148.299613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.299613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.302910 (E_RNA) where: Base-Base interactions energy: -81.570 where: short stacking energy: -37.155 Base-Backbone interact. energy: 0.648 local terms energy: -67.381199 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -12.488 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -134.226629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.226629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.309146 (E_RNA) where: Base-Base interactions energy: -76.077 where: short stacking energy: -33.404 Base-Backbone interact. energy: -0.118 local terms energy: -58.113271 where: bonds (distance) C4'-P energy: -9.785 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -134.812770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.812770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.812770 (E_RNA) where: Base-Base interactions energy: -81.139 where: short stacking energy: -39.064 Base-Backbone interact. energy: 0.369 local terms energy: -54.043557 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -255.819313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.819313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.874831 (E_RNA) where: Base-Base interactions energy: -170.389 where: short stacking energy: -74.471 Base-Backbone interact. energy: -0.842 local terms energy: -84.644763 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -249.379675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.379675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.379675 (E_RNA) where: Base-Base interactions energy: -163.846 where: short stacking energy: -74.428 Base-Backbone interact. energy: -0.822 local terms energy: -84.711935 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -242.946423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.946423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.949459 (E_RNA) where: Base-Base interactions energy: -160.222 where: short stacking energy: -72.351 Base-Backbone interact. energy: 2.107 local terms energy: -84.833609 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -237.803238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.803238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.850782 (E_RNA) where: Base-Base interactions energy: -158.076 where: short stacking energy: -69.953 Base-Backbone interact. energy: -0.011 local terms energy: -79.763810 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -231.458471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.458471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.567591 (E_RNA) where: Base-Base interactions energy: -148.584 where: short stacking energy: -61.751 Base-Backbone interact. energy: -0.636 local terms energy: -82.347529 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -233.000623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.000623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.000623 (E_RNA) where: Base-Base interactions energy: -156.803 where: short stacking energy: -64.355 Base-Backbone interact. energy: -0.883 local terms energy: -75.315222 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -164.151655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.151655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.203698 (E_RNA) where: Base-Base interactions energy: -102.806 where: short stacking energy: -41.815 Base-Backbone interact. energy: -0.178 local terms energy: -61.219305 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -130.182049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.182049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.206424 (E_RNA) where: Base-Base interactions energy: -70.421 where: short stacking energy: -38.542 Base-Backbone interact. energy: 2.205 local terms energy: -61.989998 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -9.309 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -142.203569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.203569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.214420 (E_RNA) where: Base-Base interactions energy: -87.572 where: short stacking energy: -46.384 Base-Backbone interact. energy: 0.531 local terms energy: -55.173673 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -9.819 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -142.784232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.784232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.784232 (E_RNA) where: Base-Base interactions energy: -81.917 where: short stacking energy: -38.846 Base-Backbone interact. energy: -0.418 local terms energy: -60.448867 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -11.471 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -260.372421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.372421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.385906 (E_RNA) where: Base-Base interactions energy: -171.571 where: short stacking energy: -73.249 Base-Backbone interact. energy: -0.334 local terms energy: -88.481314 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -261.278161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.278161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.278161 (E_RNA) where: Base-Base interactions energy: -171.903 where: short stacking energy: -74.631 Base-Backbone interact. energy: -0.659 local terms energy: -88.715789 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -249.581851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.581851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.581851 (E_RNA) where: Base-Base interactions energy: -165.201 where: short stacking energy: -67.594 Base-Backbone interact. energy: -0.853 local terms energy: -83.527108 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -245.842307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.842307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.859324 (E_RNA) where: Base-Base interactions energy: -163.815 where: short stacking energy: -71.418 Base-Backbone interact. energy: -0.417 local terms energy: -81.627341 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -236.814945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.814945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.814945 (E_RNA) where: Base-Base interactions energy: -157.769 where: short stacking energy: -65.920 Base-Backbone interact. energy: -0.302 local terms energy: -78.743840 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -234.685686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.685686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.702027 (E_RNA) where: Base-Base interactions energy: -159.160 where: short stacking energy: -68.646 Base-Backbone interact. energy: -0.127 local terms energy: -75.414915 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -167.327391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.327391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.345099 (E_RNA) where: Base-Base interactions energy: -100.222 where: short stacking energy: -44.948 Base-Backbone interact. energy: -0.143 local terms energy: -66.980191 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -10.229 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -192.909337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.909337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.979593 (E_RNA) where: Base-Base interactions energy: -131.945 where: short stacking energy: -62.316 Base-Backbone interact. energy: -0.272 local terms energy: -60.762159 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -137.494147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.494147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.871306 (E_RNA) where: Base-Base interactions energy: -72.623 where: short stacking energy: -33.134 Base-Backbone interact. energy: -0.046 local terms energy: -65.202730 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -123.214930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.214930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.312574 (E_RNA) where: Base-Base interactions energy: -64.921 where: short stacking energy: -28.786 Base-Backbone interact. energy: -0.215 local terms energy: -58.176676 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -257.556789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.556789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.556789 (E_RNA) where: Base-Base interactions energy: -172.368 where: short stacking energy: -76.892 Base-Backbone interact. energy: -0.159 local terms energy: -85.030348 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -248.571793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.571793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.593813 (E_RNA) where: Base-Base interactions energy: -158.238 where: short stacking energy: -71.847 Base-Backbone interact. energy: -0.001 local terms energy: -90.354875 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -244.001815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.001815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.026191 (E_RNA) where: Base-Base interactions energy: -163.515 where: short stacking energy: -71.646 Base-Backbone interact. energy: -0.813 local terms energy: -79.697535 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -251.210602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.210602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.210602 (E_RNA) where: Base-Base interactions energy: -167.973 where: short stacking energy: -74.534 Base-Backbone interact. energy: -0.243 local terms energy: -82.994727 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -196.170270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.170270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.170270 (E_RNA) where: Base-Base interactions energy: -128.967 where: short stacking energy: -52.807 Base-Backbone interact. energy: 0.877 local terms energy: -68.081007 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -189.347028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.347028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.421137 (E_RNA) where: Base-Base interactions energy: -117.905 where: short stacking energy: -53.334 Base-Backbone interact. energy: 0.361 local terms energy: -71.877412 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -165.724100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.724100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.724100 (E_RNA) where: Base-Base interactions energy: -94.290 where: short stacking energy: -47.063 Base-Backbone interact. energy: -0.258 local terms energy: -71.176413 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -8.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -151.019711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.019711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.038354 (E_RNA) where: Base-Base interactions energy: -98.006 where: short stacking energy: -37.834 Base-Backbone interact. energy: -0.037 local terms energy: -52.995298 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -2.695 tors. eta vs tors. theta energy: -6.002 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -165.412280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.412280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.504712 (E_RNA) where: Base-Base interactions energy: -106.467 where: short stacking energy: -42.713 Base-Backbone interact. energy: -0.090 local terms energy: -58.947370 where: bonds (distance) C4'-P energy: -8.690 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -119.208758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.208758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.606277 (E_RNA) where: Base-Base interactions energy: -79.233 where: short stacking energy: -31.325 Base-Backbone interact. energy: 1.966 local terms energy: -42.338798 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -5.958 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -5.392 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: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -255.608455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.608455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.608455 (E_RNA) where: Base-Base interactions energy: -169.160 where: short stacking energy: -76.179 Base-Backbone interact. energy: -0.596 local terms energy: -85.851945 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -253.682970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.682970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.682970 (E_RNA) where: Base-Base interactions energy: -173.365 where: short stacking energy: -74.331 Base-Backbone interact. energy: 0.039 local terms energy: -80.357680 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -247.705566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.705566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.705566 (E_RNA) where: Base-Base interactions energy: -162.205 where: short stacking energy: -71.377 Base-Backbone interact. energy: -0.001 local terms energy: -85.499442 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -245.108748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.108748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.151385 (E_RNA) where: Base-Base interactions energy: -164.812 where: short stacking energy: -73.630 Base-Backbone interact. energy: -0.002 local terms energy: -80.337230 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -237.370896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.370896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.391480 (E_RNA) where: Base-Base interactions energy: -162.627 where: short stacking energy: -68.564 Base-Backbone interact. energy: 0.003 local terms energy: -74.767851 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -9.680 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -158.870402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.870402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.179884 (E_RNA) where: Base-Base interactions energy: -96.577 where: short stacking energy: -41.751 Base-Backbone interact. energy: -0.080 local terms energy: -62.523070 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -195.486584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.486584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.515311 (E_RNA) where: Base-Base interactions energy: -117.421 where: short stacking energy: -59.616 Base-Backbone interact. energy: -0.003 local terms energy: -78.091703 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -148.016903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.016903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.029344 (E_RNA) where: Base-Base interactions energy: -90.596 where: short stacking energy: -38.877 Base-Backbone interact. energy: -0.195 local terms energy: -57.238113 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -134.466225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.466225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.466225 (E_RNA) where: Base-Base interactions energy: -79.315 where: short stacking energy: -35.353 Base-Backbone interact. energy: -0.632 local terms energy: -54.519082 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -152.398296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.398296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.621395 (E_RNA) where: Base-Base interactions energy: -95.729 where: short stacking energy: -47.789 Base-Backbone interact. energy: -1.067 local terms energy: -55.825626 where: bonds (distance) C4'-P energy: -11.207 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -9.212 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -11.736 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -260.595293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.595293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.595293 (E_RNA) where: Base-Base interactions energy: -173.434 where: short stacking energy: -73.383 Base-Backbone interact. energy: -0.101 local terms energy: -87.060940 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -250.835008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.835008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.888505 (E_RNA) where: Base-Base interactions energy: -163.411 where: short stacking energy: -71.370 Base-Backbone interact. energy: -0.072 local terms energy: -87.405314 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -251.646043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.646043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.680292 (E_RNA) where: Base-Base interactions energy: -167.219 where: short stacking energy: -78.440 Base-Backbone interact. energy: -0.496 local terms energy: -83.965533 where: bonds (distance) C4'-P energy: -10.610 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -239.438174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.438174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.485759 (E_RNA) where: Base-Base interactions energy: -156.266 where: short stacking energy: -77.099 Base-Backbone interact. energy: -0.759 local terms energy: -82.460853 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -235.859653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.859653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.883471 (E_RNA) where: Base-Base interactions energy: -158.147 where: short stacking energy: -66.226 Base-Backbone interact. energy: -0.100 local terms energy: -77.636297 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -158.957255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.957255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.016685 (E_RNA) where: Base-Base interactions energy: -95.624 where: short stacking energy: -46.184 Base-Backbone interact. energy: -1.100 local terms energy: -62.293321 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -202.095359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.095359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.095359 (E_RNA) where: Base-Base interactions energy: -136.944 where: short stacking energy: -57.022 Base-Backbone interact. energy: -0.004 local terms energy: -65.147129 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -158.980594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.980594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.012398 (E_RNA) where: Base-Base interactions energy: -100.263 where: short stacking energy: -45.689 Base-Backbone interact. energy: -0.039 local terms energy: -58.710218 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -3.675 tors. eta vs tors. theta energy: -12.921 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -137.183448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.183448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.213750 (E_RNA) where: Base-Base interactions energy: -85.239 where: short stacking energy: -34.055 Base-Backbone interact. energy: -0.826 local terms energy: -51.148650 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -131.634239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.634239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.736484 (E_RNA) where: Base-Base interactions energy: -72.973 where: short stacking energy: -28.922 Base-Backbone interact. energy: -0.088 local terms energy: -58.675530 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -11.363 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -266.158744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.158744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.158744 (E_RNA) where: Base-Base interactions energy: -175.415 where: short stacking energy: -77.148 Base-Backbone interact. energy: -0.018 local terms energy: -90.725838 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -248.713253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.713253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.239324 (E_RNA) where: Base-Base interactions energy: -166.630 where: short stacking energy: -79.035 Base-Backbone interact. energy: -0.000 local terms energy: -82.608730 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -251.597550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.597550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.629159 (E_RNA) where: Base-Base interactions energy: -167.224 where: short stacking energy: -74.457 Base-Backbone interact. energy: -0.602 local terms energy: -83.803165 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -252.713788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.713788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.977892 (E_RNA) where: Base-Base interactions energy: -167.102 where: short stacking energy: -73.752 Base-Backbone interact. energy: -0.122 local terms energy: -85.753536 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -226.008885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.008885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.008885 (E_RNA) where: Base-Base interactions energy: -140.587 where: short stacking energy: -65.917 Base-Backbone interact. energy: -0.076 local terms energy: -85.344952 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -22.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -167.065115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.065115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.065115 (E_RNA) where: Base-Base interactions energy: -103.527 where: short stacking energy: -37.910 Base-Backbone interact. energy: -0.220 local terms energy: -63.318042 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -155.207668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.207668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.216888 (E_RNA) where: Base-Base interactions energy: -88.743 where: short stacking energy: -41.369 Base-Backbone interact. energy: -0.186 local terms energy: -66.287289 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -150.829553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.829553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.901422 (E_RNA) where: Base-Base interactions energy: -82.545 where: short stacking energy: -40.630 Base-Backbone interact. energy: -0.419 local terms energy: -67.937649 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -150.012385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.012385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.036665 (E_RNA) where: Base-Base interactions energy: -85.508 where: short stacking energy: -42.316 Base-Backbone interact. energy: -0.944 local terms energy: -63.584397 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -4.981 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -135.107931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.107931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.538282 (E_RNA) where: Base-Base interactions energy: -82.154 where: short stacking energy: -43.219 Base-Backbone interact. energy: -1.065 local terms energy: -52.319223 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: -9.036 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -254.164410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.164410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.388240 (E_RNA) where: Base-Base interactions energy: -168.995 where: short stacking energy: -77.414 Base-Backbone interact. energy: 0.145 local terms energy: -85.538615 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -251.122937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.122937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.122937 (E_RNA) where: Base-Base interactions energy: -170.959 where: short stacking energy: -74.263 Base-Backbone interact. energy: -0.110 local terms energy: -80.054119 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -248.789318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.789318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.789318 (E_RNA) where: Base-Base interactions energy: -163.237 where: short stacking energy: -72.994 Base-Backbone interact. energy: -0.289 local terms energy: -85.263840 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -242.190829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.190829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.333299 (E_RNA) where: Base-Base interactions energy: -160.759 where: short stacking energy: -69.988 Base-Backbone interact. energy: -0.009 local terms energy: -81.565591 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -185.295238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.295238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.295238 (E_RNA) where: Base-Base interactions energy: -115.335 where: short stacking energy: -44.999 Base-Backbone interact. energy: -0.592 local terms energy: -69.368257 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -7.639 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -165.705598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.705598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.721159 (E_RNA) where: Base-Base interactions energy: -114.984 where: short stacking energy: -43.905 Base-Backbone interact. energy: 2.732 local terms energy: -53.468932 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -7.474 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -150.385548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.385548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.420517 (E_RNA) where: Base-Base interactions energy: -101.017 where: short stacking energy: -48.278 Base-Backbone interact. energy: -0.183 local terms energy: -49.220719 where: bonds (distance) C4'-P energy: -5.537 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -143.896300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.896300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.061643 (E_RNA) where: Base-Base interactions energy: -85.561 where: short stacking energy: -39.377 Base-Backbone interact. energy: -0.306 local terms energy: -58.194462 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -11.298 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -128.016620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.016620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.117190 (E_RNA) where: Base-Base interactions energy: -68.025 where: short stacking energy: -29.396 Base-Backbone interact. energy: 0.006 local terms energy: -60.098104 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -131.174710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.174710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.272843 (E_RNA) where: Base-Base interactions energy: -70.777 where: short stacking energy: -32.008 Base-Backbone interact. energy: -0.610 local terms energy: -59.885937 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -263.179946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.179946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.179946 (E_RNA) where: Base-Base interactions energy: -175.485 where: short stacking energy: -77.698 Base-Backbone interact. energy: -0.736 local terms energy: -86.959338 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -257.130621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.130621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.140108 (E_RNA) where: Base-Base interactions energy: -167.671 where: short stacking energy: -71.224 Base-Backbone interact. energy: -0.487 local terms energy: -88.981914 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -250.410651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.410651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.410651 (E_RNA) where: Base-Base interactions energy: -165.251 where: short stacking energy: -73.381 Base-Backbone interact. energy: -0.003 local terms energy: -85.157158 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -241.581594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.581594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.581594 (E_RNA) where: Base-Base interactions energy: -166.723 where: short stacking energy: -65.631 Base-Backbone interact. energy: -0.126 local terms energy: -74.732347 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -224.180514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.180514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.180514 (E_RNA) where: Base-Base interactions energy: -147.816 where: short stacking energy: -64.462 Base-Backbone interact. energy: -0.097 local terms energy: -76.267424 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -171.660431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.660431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.660431 (E_RNA) where: Base-Base interactions energy: -121.944 where: short stacking energy: -48.276 Base-Backbone interact. energy: -0.857 local terms energy: -48.859442 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -149.663210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.663210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.705792 (E_RNA) where: Base-Base interactions energy: -90.616 where: short stacking energy: -46.984 Base-Backbone interact. energy: -0.162 local terms energy: -58.927476 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -9.512 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -156.420307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.420307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.420307 (E_RNA) where: Base-Base interactions energy: -88.478 where: short stacking energy: -41.023 Base-Backbone interact. energy: -0.313 local terms energy: -67.630169 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -12.167 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -134.572625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.572625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.749811 (E_RNA) where: Base-Base interactions energy: -77.027 where: short stacking energy: -40.801 Base-Backbone interact. energy: -0.721 local terms energy: -57.001876 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -146.165021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.165021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.170219 (E_RNA) where: Base-Base interactions energy: -82.986 where: short stacking energy: -40.337 Base-Backbone interact. energy: -0.450 local terms energy: -62.734407 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -9.387 flat angles C4'-P-C4' energy: -11.032 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -263.623128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.623128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.628555 (E_RNA) where: Base-Base interactions energy: -174.571 where: short stacking energy: -74.884 Base-Backbone interact. energy: -0.005 local terms energy: -89.052487 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -236.401742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.401742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.446616 (E_RNA) where: Base-Base interactions energy: -155.587 where: short stacking energy: -69.363 Base-Backbone interact. energy: -0.346 local terms energy: -80.512754 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -241.828359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.828359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.828359 (E_RNA) where: Base-Base interactions energy: -164.372 where: short stacking energy: -75.860 Base-Backbone interact. energy: -0.005 local terms energy: -77.451132 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -11.599 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -243.422224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.422224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.440709 (E_RNA) where: Base-Base interactions energy: -159.925 where: short stacking energy: -71.587 Base-Backbone interact. energy: 0.184 local terms energy: -83.699568 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -235.278014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.278014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.278014 (E_RNA) where: Base-Base interactions energy: -165.568 where: short stacking energy: -73.177 Base-Backbone interact. energy: -0.182 local terms energy: -69.527243 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -176.594148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.594148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.594148 (E_RNA) where: Base-Base interactions energy: -101.135 where: short stacking energy: -50.558 Base-Backbone interact. energy: -0.637 local terms energy: -74.821885 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -155.561905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.561905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.571568 (E_RNA) where: Base-Base interactions energy: -89.575 where: short stacking energy: -47.457 Base-Backbone interact. energy: -0.124 local terms energy: -65.872316 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -9.383 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -144.756015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.756015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.767026 (E_RNA) where: Base-Base interactions energy: -77.594 where: short stacking energy: -39.867 Base-Backbone interact. energy: -0.657 local terms energy: -66.515712 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -130.894913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.894913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.894913 (E_RNA) where: Base-Base interactions energy: -73.945 where: short stacking energy: -39.192 Base-Backbone interact. energy: -0.015 local terms energy: -56.935664 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -2.632 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -145.686032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.686032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.724542 (E_RNA) where: Base-Base interactions energy: -91.359 where: short stacking energy: -42.315 Base-Backbone interact. energy: -0.934 local terms energy: -53.432010 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -0.990 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -255.234248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.234248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.405459 (E_RNA) where: Base-Base interactions energy: -173.154 where: short stacking energy: -70.452 Base-Backbone interact. energy: 1.155 local terms energy: -83.406638 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -249.068819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.068819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.068819 (E_RNA) where: Base-Base interactions energy: -164.386 where: short stacking energy: -72.954 Base-Backbone interact. energy: -0.008 local terms energy: -84.675662 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -248.369864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.369864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.369864 (E_RNA) where: Base-Base interactions energy: -166.853 where: short stacking energy: -76.900 Base-Backbone interact. energy: -0.028 local terms energy: -81.488945 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -22.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -240.746994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.746994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.754674 (E_RNA) where: Base-Base interactions energy: -161.292 where: short stacking energy: -71.747 Base-Backbone interact. energy: -0.281 local terms energy: -79.181534 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -188.464364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.464364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.701689 (E_RNA) where: Base-Base interactions energy: -106.923 where: short stacking energy: -58.035 Base-Backbone interact. energy: -0.057 local terms energy: -81.721821 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -20.901 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -169.317858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.317858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.631970 (E_RNA) where: Base-Base interactions energy: -100.708 where: short stacking energy: -48.329 Base-Backbone interact. energy: 0.198 local terms energy: -69.122802 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -172.035991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.035991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.270748 (E_RNA) where: Base-Base interactions energy: -104.569 where: short stacking energy: -51.899 Base-Backbone interact. energy: -0.136 local terms energy: -67.565770 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -157.165087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.165087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.368147 (E_RNA) where: Base-Base interactions energy: -87.580 where: short stacking energy: -36.242 Base-Backbone interact. energy: -0.998 local terms energy: -68.790195 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -11.282 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: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -156.701105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.701105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.701105 (E_RNA) where: Base-Base interactions energy: -96.431 where: short stacking energy: -44.467 Base-Backbone interact. energy: 2.180 local terms energy: -62.450603 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -141.227245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.227245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.233156 (E_RNA) where: Base-Base interactions energy: -87.337 where: short stacking energy: -39.518 Base-Backbone interact. energy: 1.698 local terms energy: -55.594333 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -7.424 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -10.846 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -257.247247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.247247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.247247 (E_RNA) where: Base-Base interactions energy: -175.332 where: short stacking energy: -72.373 Base-Backbone interact. energy: -0.587 local terms energy: -81.328505 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -254.427702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.427702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.472576 (E_RNA) where: Base-Base interactions energy: -170.048 where: short stacking energy: -74.530 Base-Backbone interact. energy: -0.042 local terms energy: -84.382469 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -241.052869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.052869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.052869 (E_RNA) where: Base-Base interactions energy: -160.712 where: short stacking energy: -68.961 Base-Backbone interact. energy: -0.299 local terms energy: -80.042021 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -245.296656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.296656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.342379 (E_RNA) where: Base-Base interactions energy: -162.643 where: short stacking energy: -73.053 Base-Backbone interact. energy: -0.011 local terms energy: -82.687674 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -184.422304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.422304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.422304 (E_RNA) where: Base-Base interactions energy: -109.589 where: short stacking energy: -44.681 Base-Backbone interact. energy: -0.011 local terms energy: -74.822662 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -12.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -172.059920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.059920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.500153 (E_RNA) where: Base-Base interactions energy: -112.053 where: short stacking energy: -47.268 Base-Backbone interact. energy: 0.021 local terms energy: -60.468293 where: bonds (distance) C4'-P energy: -8.759 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -155.459808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.459808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.459808 (E_RNA) where: Base-Base interactions energy: -93.251 where: short stacking energy: -43.657 Base-Backbone interact. energy: -0.241 local terms energy: -61.967998 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -7.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -149.503490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.503490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.595791 (E_RNA) where: Base-Base interactions energy: -87.121 where: short stacking energy: -37.785 Base-Backbone interact. energy: -1.387 local terms energy: -61.087792 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -5.637 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -145.452932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.452932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.479083 (E_RNA) where: Base-Base interactions energy: -83.555 where: short stacking energy: -28.735 Base-Backbone interact. energy: -0.904 local terms energy: -61.020350 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -6.050 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -125.147844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.147844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.151244 (E_RNA) where: Base-Base interactions energy: -72.030 where: short stacking energy: -36.547 Base-Backbone interact. energy: -0.139 local terms energy: -52.981917 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -4.877 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -257.072845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.072845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.072845 (E_RNA) where: Base-Base interactions energy: -173.073 where: short stacking energy: -75.876 Base-Backbone interact. energy: -0.327 local terms energy: -83.672299 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -257.957274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.957274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.979603 (E_RNA) where: Base-Base interactions energy: -171.438 where: short stacking energy: -71.737 Base-Backbone interact. energy: -0.280 local terms energy: -86.261407 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -248.972924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.972924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.039814 (E_RNA) where: Base-Base interactions energy: -163.768 where: short stacking energy: -75.313 Base-Backbone interact. energy: -0.000 local terms energy: -85.271308 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -249.729328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.729328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.772827 (E_RNA) where: Base-Base interactions energy: -163.940 where: short stacking energy: -74.472 Base-Backbone interact. energy: -0.025 local terms energy: -85.808006 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -183.658748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.658748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.696588 (E_RNA) where: Base-Base interactions energy: -111.248 where: short stacking energy: -50.420 Base-Backbone interact. energy: -0.044 local terms energy: -72.403847 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -176.432084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.432084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.432084 (E_RNA) where: Base-Base interactions energy: -109.779 where: short stacking energy: -52.851 Base-Backbone interact. energy: -0.917 local terms energy: -65.735669 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -178.944208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.944208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.944208 (E_RNA) where: Base-Base interactions energy: -111.326 where: short stacking energy: -46.281 Base-Backbone interact. energy: -0.007 local terms energy: -67.611284 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -8.761 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -18.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -151.212376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.212376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.212376 (E_RNA) where: Base-Base interactions energy: -93.352 where: short stacking energy: -47.360 Base-Backbone interact. energy: -0.101 local terms energy: -57.758958 where: bonds (distance) C4'-P energy: -8.615 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -167.698778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.698778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.757804 (E_RNA) where: Base-Base interactions energy: -100.242 where: short stacking energy: -49.572 Base-Backbone interact. energy: -0.060 local terms energy: -67.455294 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -12.581 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -136.264085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.264085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.395330 (E_RNA) where: Base-Base interactions energy: -77.944 where: short stacking energy: -35.161 Base-Backbone interact. energy: -0.793 local terms energy: -57.657779 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -9.761 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -252.157126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.157126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.157126 (E_RNA) where: Base-Base interactions energy: -173.301 where: short stacking energy: -69.102 Base-Backbone interact. energy: -0.489 local terms energy: -78.367084 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -251.393302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.393302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.393302 (E_RNA) where: Base-Base interactions energy: -173.833 where: short stacking energy: -79.771 Base-Backbone interact. energy: -0.066 local terms energy: -77.494225 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -253.764615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.764615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.798755 (E_RNA) where: Base-Base interactions energy: -167.093 where: short stacking energy: -71.660 Base-Backbone interact. energy: -0.879 local terms energy: -85.826706 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -244.506047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.506047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.599024 (E_RNA) where: Base-Base interactions energy: -162.914 where: short stacking energy: -67.945 Base-Backbone interact. energy: -0.219 local terms energy: -81.466412 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -187.991723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.991723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.160823 (E_RNA) where: Base-Base interactions energy: -109.581 where: short stacking energy: -52.233 Base-Backbone interact. energy: -1.538 local terms energy: -77.041700 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -184.699423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.699423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.780976 (E_RNA) where: Base-Base interactions energy: -120.490 where: short stacking energy: -42.261 Base-Backbone interact. energy: -0.239 local terms energy: -64.051788 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -149.144732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.144732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.144732 (E_RNA) where: Base-Base interactions energy: -86.586 where: short stacking energy: -42.915 Base-Backbone interact. energy: -0.145 local terms energy: -62.413264 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -168.982722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.982722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.036908 (E_RNA) where: Base-Base interactions energy: -98.548 where: short stacking energy: -51.810 Base-Backbone interact. energy: -0.118 local terms energy: -70.371003 where: bonds (distance) C4'-P energy: -8.313 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -132.400351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.400351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.532641 (E_RNA) where: Base-Base interactions energy: -72.325 where: short stacking energy: -36.432 Base-Backbone interact. energy: -0.138 local terms energy: -60.069566 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -10.399 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -156.950712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.950712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.962290 (E_RNA) where: Base-Base interactions energy: -101.871 where: short stacking energy: -45.646 Base-Backbone interact. energy: -0.501 local terms energy: -54.590528 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -10.730 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -251.585589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.585589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.618671 (E_RNA) where: Base-Base interactions energy: -168.826 where: short stacking energy: -77.014 Base-Backbone interact. energy: -0.001 local terms energy: -82.791701 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -244.868229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.868229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.919825 (E_RNA) where: Base-Base interactions energy: -163.424 where: short stacking energy: -76.100 Base-Backbone interact. energy: -0.022 local terms energy: -81.473856 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -252.978816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.978816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.978816 (E_RNA) where: Base-Base interactions energy: -169.796 where: short stacking energy: -83.015 Base-Backbone interact. energy: -0.004 local terms energy: -83.178315 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -239.631100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.631100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.631100 (E_RNA) where: Base-Base interactions energy: -155.977 where: short stacking energy: -71.648 Base-Backbone interact. energy: -0.886 local terms energy: -82.768192 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -174.976557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.976557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.072670 (E_RNA) where: Base-Base interactions energy: -107.530 where: short stacking energy: -47.914 Base-Backbone interact. energy: -0.195 local terms energy: -67.348027 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -164.016690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.016690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.303962 (E_RNA) where: Base-Base interactions energy: -98.360 where: short stacking energy: -53.254 Base-Backbone interact. energy: -0.061 local terms energy: -65.882820 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -11.354 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -151.484807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.484807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.610061 (E_RNA) where: Base-Base interactions energy: -84.020 where: short stacking energy: -38.385 Base-Backbone interact. energy: -0.666 local terms energy: -66.924281 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -12.736 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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -149.972101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.972101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.065916 (E_RNA) where: Base-Base interactions energy: -93.136 where: short stacking energy: -43.777 Base-Backbone interact. energy: -0.072 local terms energy: -56.858118 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -137.729320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.729320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.780886 (E_RNA) where: Base-Base interactions energy: -79.838 where: short stacking energy: -35.771 Base-Backbone interact. energy: -0.170 local terms energy: -57.772681 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -160.386259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.386259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.407688 (E_RNA) where: Base-Base interactions energy: -92.169 where: short stacking energy: -48.891 Base-Backbone interact. energy: -0.161 local terms energy: -68.078434 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -10.908 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -259.919787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.919787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.017725 (E_RNA) where: Base-Base interactions energy: -174.257 where: short stacking energy: -81.816 Base-Backbone interact. energy: -0.015 local terms energy: -85.746362 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -24.652 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: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -270.871709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.871709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.891441 (E_RNA) where: Base-Base interactions energy: -180.301 where: short stacking energy: -77.569 Base-Backbone interact. energy: -0.086 local terms energy: -90.503867 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -250.869500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.869500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.869500 (E_RNA) where: Base-Base interactions energy: -165.280 where: short stacking energy: -70.249 Base-Backbone interact. energy: -0.086 local terms energy: -85.503625 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -248.727136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.727136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.741351 (E_RNA) where: Base-Base interactions energy: -165.841 where: short stacking energy: -75.741 Base-Backbone interact. energy: -0.618 local terms energy: -82.282814 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -169.918088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.918088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.943904 (E_RNA) where: Base-Base interactions energy: -104.122 where: short stacking energy: -48.237 Base-Backbone interact. energy: -0.439 local terms energy: -65.383099 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -184.678615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.678615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.757903 (E_RNA) where: Base-Base interactions energy: -110.932 where: short stacking energy: -55.732 Base-Backbone interact. energy: -0.161 local terms energy: -73.665808 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -15.282 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -158.873781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.873781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.873781 (E_RNA) where: Base-Base interactions energy: -90.499 where: short stacking energy: -41.115 Base-Backbone interact. energy: -0.418 local terms energy: -67.956570 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -130.833648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.833648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.881801 (E_RNA) where: Base-Base interactions energy: -74.395 where: short stacking energy: -31.510 Base-Backbone interact. energy: -0.180 local terms energy: -56.306508 where: bonds (distance) C4'-P energy: -10.623 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -3.123 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -152.222800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.222800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.413058 (E_RNA) where: Base-Base interactions energy: -90.658 where: short stacking energy: -36.646 Base-Backbone interact. energy: 0.478 local terms energy: -62.233253 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -5.752 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -10.578 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -140.269811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.269811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.269811 (E_RNA) where: Base-Base interactions energy: -85.693 where: short stacking energy: -28.845 Base-Backbone interact. energy: -0.349 local terms energy: -54.227723 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -10.154 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -5.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -253.123339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.123339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.124269 (E_RNA) where: Base-Base interactions energy: -170.798 where: short stacking energy: -78.340 Base-Backbone interact. energy: -1.124 local terms energy: -81.201676 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -256.342157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.342157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.342157 (E_RNA) where: Base-Base interactions energy: -166.626 where: short stacking energy: -77.385 Base-Backbone interact. energy: -0.003 local terms energy: -89.713985 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -253.245617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.245617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.264589 (E_RNA) where: Base-Base interactions energy: -172.786 where: short stacking energy: -71.754 Base-Backbone interact. energy: -0.392 local terms energy: -80.086512 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -249.194019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.194019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.393890 (E_RNA) where: Base-Base interactions energy: -164.309 where: short stacking energy: -74.527 Base-Backbone interact. energy: -0.001 local terms energy: -85.083848 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -21.740 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: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -168.531384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.531384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.565148 (E_RNA) where: Base-Base interactions energy: -94.123 where: short stacking energy: -43.139 Base-Backbone interact. energy: -0.072 local terms energy: -74.369295 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -167.005557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.005557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.086311 (E_RNA) where: Base-Base interactions energy: -100.328 where: short stacking energy: -43.211 Base-Backbone interact. energy: -0.320 local terms energy: -66.438244 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -10.640 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -155.503252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.503252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.517360 (E_RNA) where: Base-Base interactions energy: -97.136 where: short stacking energy: -41.560 Base-Backbone interact. energy: 0.304 local terms energy: -58.684861 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -164.404236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.404236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.434709 (E_RNA) where: Base-Base interactions energy: -96.141 where: short stacking energy: -44.188 Base-Backbone interact. energy: -0.739 local terms energy: -67.554655 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -10.722 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -138.405701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.405701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.413440 (E_RNA) where: Base-Base interactions energy: -79.495 where: short stacking energy: -45.497 Base-Backbone interact. energy: -0.866 local terms energy: -58.052856 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -148.972242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.972242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.012726 (E_RNA) where: Base-Base interactions energy: -85.631 where: short stacking energy: -43.129 Base-Backbone interact. energy: -0.091 local terms energy: -63.291037 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -255.060824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.060824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.063642 (E_RNA) where: Base-Base interactions energy: -173.883 where: short stacking energy: -79.604 Base-Backbone interact. energy: -0.224 local terms energy: -80.956322 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -245.606475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.606475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.631602 (E_RNA) where: Base-Base interactions energy: -162.308 where: short stacking energy: -70.615 Base-Backbone interact. energy: -0.054 local terms energy: -83.268850 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -249.675980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.675980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.678613 (E_RNA) where: Base-Base interactions energy: -167.741 where: short stacking energy: -74.269 Base-Backbone interact. energy: -0.315 local terms energy: -81.622947 where: bonds (distance) C4'-P energy: -11.235 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -244.171580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.171580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.217495 (E_RNA) where: Base-Base interactions energy: -157.556 where: short stacking energy: -69.648 Base-Backbone interact. energy: -0.220 local terms energy: -86.442065 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -170.616615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.616615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.634055 (E_RNA) where: Base-Base interactions energy: -103.344 where: short stacking energy: -52.602 Base-Backbone interact. energy: -1.016 local terms energy: -66.273645 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -163.557236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.557236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.596430 (E_RNA) where: Base-Base interactions energy: -97.102 where: short stacking energy: -48.106 Base-Backbone interact. energy: -0.734 local terms energy: -65.760498 where: bonds (distance) C4'-P energy: -10.945 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -153.111909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.111909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.227573 (E_RNA) where: Base-Base interactions energy: -89.430 where: short stacking energy: -40.563 Base-Backbone interact. energy: -0.873 local terms energy: -62.923693 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -165.354453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.354453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.367827 (E_RNA) where: Base-Base interactions energy: -100.734 where: short stacking energy: -40.634 Base-Backbone interact. energy: -0.104 local terms energy: -64.530275 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -144.340843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.340843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.447374 (E_RNA) where: Base-Base interactions energy: -89.497 where: short stacking energy: -45.471 Base-Backbone interact. energy: -0.498 local terms energy: -54.452592 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -137.550345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.550345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.570812 (E_RNA) where: Base-Base interactions energy: -84.370 where: short stacking energy: -43.212 Base-Backbone interact. energy: 0.007 local terms energy: -53.207823 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -250.279941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.279941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.295086 (E_RNA) where: Base-Base interactions energy: -165.847 where: short stacking energy: -73.104 Base-Backbone interact. energy: -0.055 local terms energy: -84.393667 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -248.976040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.976040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.007455 (E_RNA) where: Base-Base interactions energy: -156.765 where: short stacking energy: -68.469 Base-Backbone interact. energy: -0.229 local terms energy: -92.013310 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -250.591236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.591236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.619309 (E_RNA) where: Base-Base interactions energy: -167.962 where: short stacking energy: -68.912 Base-Backbone interact. energy: -0.047 local terms energy: -82.609840 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -239.545091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.545091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.743880 (E_RNA) where: Base-Base interactions energy: -158.695 where: short stacking energy: -68.002 Base-Backbone interact. energy: -1.055 local terms energy: -79.994154 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -24.901 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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -171.163773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.163773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.256526 (E_RNA) where: Base-Base interactions energy: -108.237 where: short stacking energy: -46.150 Base-Backbone interact. energy: 0.282 local terms energy: -63.301315 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -162.361890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.361890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.508851 (E_RNA) where: Base-Base interactions energy: -100.406 where: short stacking energy: -50.534 Base-Backbone interact. energy: -0.022 local terms energy: -62.081673 where: bonds (distance) C4'-P energy: -8.607 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -155.341864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.341864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.341864 (E_RNA) where: Base-Base interactions energy: -94.160 where: short stacking energy: -38.607 Base-Backbone interact. energy: -0.530 local terms energy: -60.651702 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -10.535 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -181.115246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.115246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.268066 (E_RNA) where: Base-Base interactions energy: -109.601 where: short stacking energy: -56.115 Base-Backbone interact. energy: -0.594 local terms energy: -71.073459 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -162.359896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.359896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.374768 (E_RNA) where: Base-Base interactions energy: -113.864 where: short stacking energy: -40.646 Base-Backbone interact. energy: -0.307 local terms energy: -48.203317 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -4.209 tors. eta vs tors. theta energy: -6.988 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -142.307679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.307679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.376186 (E_RNA) where: Base-Base interactions energy: -80.276 where: short stacking energy: -31.698 Base-Backbone interact. energy: -0.192 local terms energy: -61.908381 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -251.622343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.622343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.632337 (E_RNA) where: Base-Base interactions energy: -171.685 where: short stacking energy: -78.155 Base-Backbone interact. energy: -0.009 local terms energy: -79.937566 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -258.919396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.919396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.919396 (E_RNA) where: Base-Base interactions energy: -170.676 where: short stacking energy: -78.697 Base-Backbone interact. energy: -0.297 local terms energy: -87.946879 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -253.513532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.513532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.513532 (E_RNA) where: Base-Base interactions energy: -166.831 where: short stacking energy: -79.041 Base-Backbone interact. energy: -0.002 local terms energy: -86.680489 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -245.935244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.935244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.943654 (E_RNA) where: Base-Base interactions energy: -164.181 where: short stacking energy: -74.051 Base-Backbone interact. energy: -0.723 local terms energy: -81.039686 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -172.287812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.287812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.287812 (E_RNA) where: Base-Base interactions energy: -105.277 where: short stacking energy: -51.971 Base-Backbone interact. energy: -0.718 local terms energy: -66.292663 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -164.468478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.468478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.468855 (E_RNA) where: Base-Base interactions energy: -97.797 where: short stacking energy: -44.256 Base-Backbone interact. energy: -0.439 local terms energy: -66.233370 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -226.138497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.138497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.138497 (E_RNA) where: Base-Base interactions energy: -153.784 where: short stacking energy: -64.084 Base-Backbone interact. energy: -0.615 local terms energy: -71.740265 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -150.715822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.715822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.715822 (E_RNA) where: Base-Base interactions energy: -94.069 where: short stacking energy: -38.796 Base-Backbone interact. energy: -0.271 local terms energy: -56.375917 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -5.045 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -164.094653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.094653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.153790 (E_RNA) where: Base-Base interactions energy: -100.350 where: short stacking energy: -51.098 Base-Backbone interact. energy: -0.168 local terms energy: -63.636043 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -13.897 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -139.576340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.576340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.616914 (E_RNA) where: Base-Base interactions energy: -80.294 where: short stacking energy: -38.897 Base-Backbone interact. energy: -1.556 local terms energy: -57.767512 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -7.836 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -262.257145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.257145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.257145 (E_RNA) where: Base-Base interactions energy: -175.388 where: short stacking energy: -84.589 Base-Backbone interact. energy: -0.293 local terms energy: -86.576164 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -255.648094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.648094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.659359 (E_RNA) where: Base-Base interactions energy: -168.463 where: short stacking energy: -74.309 Base-Backbone interact. energy: -0.100 local terms energy: -87.096094 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -245.440232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.440232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.453096 (E_RNA) where: Base-Base interactions energy: -164.312 where: short stacking energy: -73.999 Base-Backbone interact. energy: -0.641 local terms energy: -80.500137 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -245.309104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.309104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.371656 (E_RNA) where: Base-Base interactions energy: -163.923 where: short stacking energy: -71.485 Base-Backbone interact. energy: -0.116 local terms energy: -81.332416 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -180.233498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.233498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.247013 (E_RNA) where: Base-Base interactions energy: -105.231 where: short stacking energy: -55.541 Base-Backbone interact. energy: -0.233 local terms energy: -74.783808 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -236.982503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.982503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.035992 (E_RNA) where: Base-Base interactions energy: -165.175 where: short stacking energy: -66.100 Base-Backbone interact. energy: -0.840 local terms energy: -71.021057 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -5.336 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -155.962920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.962920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.990404 (E_RNA) where: Base-Base interactions energy: -90.035 where: short stacking energy: -49.361 Base-Backbone interact. energy: -0.019 local terms energy: -65.935822 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -12.396 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -156.946100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.946100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.022085 (E_RNA) where: Base-Base interactions energy: -94.828 where: short stacking energy: -48.661 Base-Backbone interact. energy: -0.162 local terms energy: -62.032007 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -135.849972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.849972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.859665 (E_RNA) where: Base-Base interactions energy: -73.302 where: short stacking energy: -32.885 Base-Backbone interact. energy: -0.920 local terms energy: -61.637435 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -129.587905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.587905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.673999 (E_RNA) where: Base-Base interactions energy: -70.413 where: short stacking energy: -29.434 Base-Backbone interact. energy: -0.465 local terms energy: -58.795399 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -258.790062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.790062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.790062 (E_RNA) where: Base-Base interactions energy: -171.831 where: short stacking energy: -79.479 Base-Backbone interact. energy: -0.003 local terms energy: -86.956608 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -249.714917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.714917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.716921 (E_RNA) where: Base-Base interactions energy: -163.075 where: short stacking energy: -81.574 Base-Backbone interact. energy: -0.924 local terms energy: -85.717298 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -249.041011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.041011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.041011 (E_RNA) where: Base-Base interactions energy: -163.999 where: short stacking energy: -72.120 Base-Backbone interact. energy: -0.011 local terms energy: -85.030999 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -239.829875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.829875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.829875 (E_RNA) where: Base-Base interactions energy: -158.665 where: short stacking energy: -76.145 Base-Backbone interact. energy: -0.239 local terms energy: -80.925665 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -232.604123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.604123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.607170 (E_RNA) where: Base-Base interactions energy: -149.993 where: short stacking energy: -67.278 Base-Backbone interact. energy: -0.058 local terms energy: -82.556248 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -192.392186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.392186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.392186 (E_RNA) where: Base-Base interactions energy: -119.559 where: short stacking energy: -57.284 Base-Backbone interact. energy: -0.105 local terms energy: -72.728406 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.000 (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: 168 Temperature: 1.200000 Total energy: -154.290086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.290086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.438740 (E_RNA) where: Base-Base interactions energy: -86.327 where: short stacking energy: -39.162 Base-Backbone interact. energy: -0.076 local terms energy: -68.035950 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -149.952660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.952660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.081584 (E_RNA) where: Base-Base interactions energy: -87.622 where: short stacking energy: -40.702 Base-Backbone interact. energy: -0.079 local terms energy: -62.380397 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -10.877 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -145.037582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.037582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.037582 (E_RNA) where: Base-Base interactions energy: -91.281 where: short stacking energy: -38.430 Base-Backbone interact. energy: 0.464 local terms energy: -54.220631 where: bonds (distance) C4'-P energy: -9.223 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -11.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -134.460984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.460984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.496550 (E_RNA) where: Base-Base interactions energy: -75.997 where: short stacking energy: -33.650 Base-Backbone interact. energy: -0.359 local terms energy: -58.140451 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -11.462 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -255.583419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.583419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.588883 (E_RNA) where: Base-Base interactions energy: -171.351 where: short stacking energy: -67.195 Base-Backbone interact. energy: -0.513 local terms energy: -83.724085 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -249.136478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.136478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.136478 (E_RNA) where: Base-Base interactions energy: -160.007 where: short stacking energy: -73.175 Base-Backbone interact. energy: -0.003 local terms energy: -89.125859 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -249.686028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.686028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.805715 (E_RNA) where: Base-Base interactions energy: -166.983 where: short stacking energy: -70.054 Base-Backbone interact. energy: -0.682 local terms energy: -82.140714 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -240.967516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.967516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.088348 (E_RNA) where: Base-Base interactions energy: -157.356 where: short stacking energy: -62.902 Base-Backbone interact. energy: -0.004 local terms energy: -83.728647 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -227.438537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.438537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.474262 (E_RNA) where: Base-Base interactions energy: -157.536 where: short stacking energy: -64.957 Base-Backbone interact. energy: -0.111 local terms energy: -69.827290 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -2.285 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -179.423846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.423846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.876652 (E_RNA) where: Base-Base interactions energy: -118.014 where: short stacking energy: -49.490 Base-Backbone interact. energy: -0.162 local terms energy: -61.700193 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -11.548 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -164.203558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.203558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.220854 (E_RNA) where: Base-Base interactions energy: -105.177 where: short stacking energy: -50.431 Base-Backbone interact. energy: -0.920 local terms energy: -58.123325 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -2.281 tors. eta vs tors. theta energy: -9.652 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -154.758456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.758456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.798004 (E_RNA) where: Base-Base interactions energy: -92.979 where: short stacking energy: -43.804 Base-Backbone interact. energy: 0.329 local terms energy: -62.148359 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -148.620980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.620980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.958175 (E_RNA) where: Base-Base interactions energy: -87.355 where: short stacking energy: -36.095 Base-Backbone interact. energy: -1.586 local terms energy: -60.017325 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -8.955 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -139.319137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.319137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.355305 (E_RNA) where: Base-Base interactions energy: -80.378 where: short stacking energy: -31.387 Base-Backbone interact. energy: -0.320 local terms energy: -58.657921 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -2.245 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -258.514765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.514765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.647799 (E_RNA) where: Base-Base interactions energy: -170.914 where: short stacking energy: -73.596 Base-Backbone interact. energy: -0.163 local terms energy: -87.570907 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -258.152788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.152788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.152788 (E_RNA) where: Base-Base interactions energy: -171.298 where: short stacking energy: -78.381 Base-Backbone interact. energy: -0.031 local terms energy: -86.824161 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -24.808 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -248.919721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.919721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.919721 (E_RNA) where: Base-Base interactions energy: -166.368 where: short stacking energy: -69.089 Base-Backbone interact. energy: -0.097 local terms energy: -82.455375 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -245.686924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.686924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.705562 (E_RNA) where: Base-Base interactions energy: -167.164 where: short stacking energy: -76.217 Base-Backbone interact. energy: -0.069 local terms energy: -78.472697 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -233.561391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.561391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.596661 (E_RNA) where: Base-Base interactions energy: -155.402 where: short stacking energy: -64.598 Base-Backbone interact. energy: -0.244 local terms energy: -77.949881 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -189.535660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.535660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.765392 (E_RNA) where: Base-Base interactions energy: -119.081 where: short stacking energy: -58.438 Base-Backbone interact. energy: -0.102 local terms energy: -70.582372 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -176.373719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.373719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.422821 (E_RNA) where: Base-Base interactions energy: -103.948 where: short stacking energy: -41.331 Base-Backbone interact. energy: -0.285 local terms energy: -72.189444 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -13.418 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -152.372773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.372773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.398339 (E_RNA) where: Base-Base interactions energy: -96.817 where: short stacking energy: -45.763 Base-Backbone interact. energy: -0.377 local terms energy: -55.204344 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -169.794049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.794049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.818935 (E_RNA) where: Base-Base interactions energy: -112.241 where: short stacking energy: -45.155 Base-Backbone interact. energy: -0.106 local terms energy: -57.471981 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -11.709 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -8.930 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -153.753873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.753873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.827300 (E_RNA) where: Base-Base interactions energy: -86.784 where: short stacking energy: -36.460 Base-Backbone interact. energy: -0.878 local terms energy: -66.165058 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -257.605417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.605417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.628380 (E_RNA) where: Base-Base interactions energy: -172.499 where: short stacking energy: -71.201 Base-Backbone interact. energy: -0.000 local terms energy: -85.129300 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -265.361044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.361044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.361044 (E_RNA) where: Base-Base interactions energy: -173.513 where: short stacking energy: -79.185 Base-Backbone interact. energy: -0.064 local terms energy: -91.783730 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -247.135038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.135038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.148948 (E_RNA) where: Base-Base interactions energy: -168.784 where: short stacking energy: -72.164 Base-Backbone interact. energy: -0.591 local terms energy: -77.774197 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -228.913676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.913676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.040224 (E_RNA) where: Base-Base interactions energy: -152.828 where: short stacking energy: -61.027 Base-Backbone interact. energy: -0.442 local terms energy: -75.769398 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -235.455851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.455851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.723202 (E_RNA) where: Base-Base interactions energy: -158.655 where: short stacking energy: -67.441 Base-Backbone interact. energy: -0.020 local terms energy: -77.048613 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -226.889097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.889097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.913607 (E_RNA) where: Base-Base interactions energy: -147.452 where: short stacking energy: -62.071 Base-Backbone interact. energy: -0.001 local terms energy: -79.460515 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -177.394715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.394715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.408275 (E_RNA) where: Base-Base interactions energy: -104.292 where: short stacking energy: -47.049 Base-Backbone interact. energy: -0.394 local terms energy: -72.722688 where: bonds (distance) C4'-P energy: -9.890 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -156.107670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.107670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.179856 (E_RNA) where: Base-Base interactions energy: -85.888 where: short stacking energy: -39.360 Base-Backbone interact. energy: -1.239 local terms energy: -69.053060 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -136.903367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.903367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.932969 (E_RNA) where: Base-Base interactions energy: -76.563 where: short stacking energy: -35.849 Base-Backbone interact. energy: -0.016 local terms energy: -60.353649 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -10.465 flat angles C4'-P-C4' energy: -10.725 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -135.870687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.870687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.481682 (E_RNA) where: Base-Base interactions energy: -75.151 where: short stacking energy: -40.606 Base-Backbone interact. energy: -0.117 local terms energy: -61.214305 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -10.163 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: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -260.006455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.006455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.047719 (E_RNA) where: Base-Base interactions energy: -169.598 where: short stacking energy: -72.420 Base-Backbone interact. energy: -0.001 local terms energy: -90.448586 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -254.555856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.555856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.555856 (E_RNA) where: Base-Base interactions energy: -170.358 where: short stacking energy: -69.457 Base-Backbone interact. energy: -0.333 local terms energy: -83.864835 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -246.507098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.507098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.532067 (E_RNA) where: Base-Base interactions energy: -164.290 where: short stacking energy: -77.220 Base-Backbone interact. energy: -0.011 local terms energy: -82.230872 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -241.984199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.984199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.033444 (E_RNA) where: Base-Base interactions energy: -163.768 where: short stacking energy: -71.508 Base-Backbone interact. energy: -0.702 local terms energy: -77.562972 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -244.732820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.732820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.740705 (E_RNA) where: Base-Base interactions energy: -163.930 where: short stacking energy: -72.620 Base-Backbone interact. energy: -0.297 local terms energy: -80.513936 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -233.893390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.893390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.957982 (E_RNA) where: Base-Base interactions energy: -152.669 where: short stacking energy: -57.351 Base-Backbone interact. energy: -0.462 local terms energy: -80.827433 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -168.827958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.827958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.827958 (E_RNA) where: Base-Base interactions energy: -109.863 where: short stacking energy: -56.187 Base-Backbone interact. energy: -0.544 local terms energy: -58.421776 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -6.920 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -139.249262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.249262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.657261 (E_RNA) where: Base-Base interactions energy: -84.279 where: short stacking energy: -32.721 Base-Backbone interact. energy: 0.860 local terms energy: -56.238499 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -9.803 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -130.582131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.582131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.733742 (E_RNA) where: Base-Base interactions energy: -75.977 where: short stacking energy: -39.995 Base-Backbone interact. energy: -0.102 local terms energy: -54.654500 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -2.583 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -130.745758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.745758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.762886 (E_RNA) where: Base-Base interactions energy: -80.122 where: short stacking energy: -39.985 Base-Backbone interact. energy: -0.116 local terms energy: -50.524777 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -3.988 tors. eta vs tors. theta energy: -4.290 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -257.704936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.704936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.743513 (E_RNA) where: Base-Base interactions energy: -170.429 where: short stacking energy: -74.819 Base-Backbone interact. energy: -0.964 local terms energy: -86.349835 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -255.131722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.131722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.131722 (E_RNA) where: Base-Base interactions energy: -163.859 where: short stacking energy: -70.726 Base-Backbone interact. energy: -0.028 local terms energy: -91.244017 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -249.541500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.541500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.581616 (E_RNA) where: Base-Base interactions energy: -162.184 where: short stacking energy: -73.827 Base-Backbone interact. energy: -0.010 local terms energy: -87.386899 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -240.486146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.486146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.488215 (E_RNA) where: Base-Base interactions energy: -153.765 where: short stacking energy: -67.093 Base-Backbone interact. energy: -0.000 local terms energy: -86.723341 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -222.665479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.665479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.848689 (E_RNA) where: Base-Base interactions energy: -155.371 where: short stacking energy: -61.927 Base-Backbone interact. energy: -0.144 local terms energy: -67.333856 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -7.966 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -17.569 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: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -239.798653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.798653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.804196 (E_RNA) where: Base-Base interactions energy: -152.759 where: short stacking energy: -64.618 Base-Backbone interact. energy: -0.705 local terms energy: -86.340905 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -173.796514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.796514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.802264 (E_RNA) where: Base-Base interactions energy: -108.074 where: short stacking energy: -42.552 Base-Backbone interact. energy: -0.930 local terms energy: -64.798440 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -12.132 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -142.016023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.016023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.148629 (E_RNA) where: Base-Base interactions energy: -77.304 where: short stacking energy: -46.289 Base-Backbone interact. energy: -0.694 local terms energy: -64.150537 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -132.663276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.663276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.663276 (E_RNA) where: Base-Base interactions energy: -72.952 where: short stacking energy: -37.127 Base-Backbone interact. energy: -0.100 local terms energy: -59.611586 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -119.989202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.989202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.228011 (E_RNA) where: Base-Base interactions energy: -65.597 where: short stacking energy: -26.423 Base-Backbone interact. energy: 0.064 local terms energy: -54.694686 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -2.161 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -253.051734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.051734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.060509 (E_RNA) where: Base-Base interactions energy: -172.363 where: short stacking energy: -75.810 Base-Backbone interact. energy: -0.012 local terms energy: -80.685610 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -253.027441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.027441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.096875 (E_RNA) where: Base-Base interactions energy: -170.922 where: short stacking energy: -70.916 Base-Backbone interact. energy: -0.619 local terms energy: -81.555943 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -248.762585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.762585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.870830 (E_RNA) where: Base-Base interactions energy: -168.913 where: short stacking energy: -67.839 Base-Backbone interact. energy: -0.239 local terms energy: -79.718553 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -240.333419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.333419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.369223 (E_RNA) where: Base-Base interactions energy: -156.736 where: short stacking energy: -71.079 Base-Backbone interact. energy: -0.880 local terms energy: -82.752933 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -233.888040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.888040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.891807 (E_RNA) where: Base-Base interactions energy: -161.474 where: short stacking energy: -70.389 Base-Backbone interact. energy: -1.185 local terms energy: -71.232490 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -209.569334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.569334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.577834 (E_RNA) where: Base-Base interactions energy: -136.306 where: short stacking energy: -55.381 Base-Backbone interact. energy: -0.001 local terms energy: -73.271075 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -154.422611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.422611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.482068 (E_RNA) where: Base-Base interactions energy: -88.651 where: short stacking energy: -41.441 Base-Backbone interact. energy: -0.142 local terms energy: -65.689449 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -4.184 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -160.611501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.611501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.762610 (E_RNA) where: Base-Base interactions energy: -96.569 where: short stacking energy: -45.218 Base-Backbone interact. energy: -0.104 local terms energy: -64.089382 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -11.191 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -139.035058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.035058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.037584 (E_RNA) where: Base-Base interactions energy: -83.336 where: short stacking energy: -42.197 Base-Backbone interact. energy: -0.977 local terms energy: -54.723837 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -9.327 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -8.605 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -133.268062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.268062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.338307 (E_RNA) where: Base-Base interactions energy: -74.822 where: short stacking energy: -33.341 Base-Backbone interact. energy: -0.135 local terms energy: -58.381685 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -251.910598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.910598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.931114 (E_RNA) where: Base-Base interactions energy: -169.902 where: short stacking energy: -75.196 Base-Backbone interact. energy: -0.693 local terms energy: -81.335630 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -254.252050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.252050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.292966 (E_RNA) where: Base-Base interactions energy: -170.818 where: short stacking energy: -76.283 Base-Backbone interact. energy: -0.008 local terms energy: -83.467189 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -246.247591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.247591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.301257 (E_RNA) where: Base-Base interactions energy: -160.630 where: short stacking energy: -73.432 Base-Backbone interact. energy: -0.649 local terms energy: -85.022110 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -23.694 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -245.142593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.142593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.263360 (E_RNA) where: Base-Base interactions energy: -159.267 where: short stacking energy: -71.255 Base-Backbone interact. energy: -0.357 local terms energy: -85.639176 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -234.367840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.367840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.367840 (E_RNA) where: Base-Base interactions energy: -165.645 where: short stacking energy: -76.658 Base-Backbone interact. energy: -0.528 local terms energy: -68.194937 where: bonds (distance) C4'-P energy: -10.433 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -147.368851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.368851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.385091 (E_RNA) where: Base-Base interactions energy: -84.653 where: short stacking energy: -44.250 Base-Backbone interact. energy: -0.549 local terms energy: -62.183685 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -181.877362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.877362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.707599 (E_RNA) where: Base-Base interactions energy: -123.444 where: short stacking energy: -51.870 Base-Backbone interact. energy: -0.739 local terms energy: -58.524260 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -13.984 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -152.179786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.179786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.294113 (E_RNA) where: Base-Base interactions energy: -93.825 where: short stacking energy: -43.272 Base-Backbone interact. energy: -0.119 local terms energy: -58.349837 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -9.043 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -11.113 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: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -140.613344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.613344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.613344 (E_RNA) where: Base-Base interactions energy: -84.985 where: short stacking energy: -41.917 Base-Backbone interact. energy: 0.030 local terms energy: -55.658733 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -8.673 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -122.666913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.666913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.851651 (E_RNA) where: Base-Base interactions energy: -70.667 where: short stacking energy: -34.784 Base-Backbone interact. energy: -1.446 local terms energy: -50.738563 where: bonds (distance) C4'-P energy: -9.827 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -10.197 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -261.531756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.531756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.531756 (E_RNA) where: Base-Base interactions energy: -176.230 where: short stacking energy: -80.750 Base-Backbone interact. energy: -0.004 local terms energy: -85.298368 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -251.711831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.711831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.711831 (E_RNA) where: Base-Base interactions energy: -169.400 where: short stacking energy: -77.993 Base-Backbone interact. energy: -0.000 local terms energy: -82.311194 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -248.366045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.366045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.366045 (E_RNA) where: Base-Base interactions energy: -166.213 where: short stacking energy: -72.695 Base-Backbone interact. energy: -0.286 local terms energy: -81.867782 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -246.764794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.764794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.795173 (E_RNA) where: Base-Base interactions energy: -164.066 where: short stacking energy: -73.706 Base-Backbone interact. energy: -0.807 local terms energy: -81.921993 where: bonds (distance) C4'-P energy: -8.336 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -162.377191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.377191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.390996 (E_RNA) where: Base-Base interactions energy: -96.769 where: short stacking energy: -40.780 Base-Backbone interact. energy: -0.158 local terms energy: -65.463423 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -177.812107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.812107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.963322 (E_RNA) where: Base-Base interactions energy: -104.379 where: short stacking energy: -54.826 Base-Backbone interact. energy: -0.482 local terms energy: -73.101800 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -152.686528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.686528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.714799 (E_RNA) where: Base-Base interactions energy: -91.401 where: short stacking energy: -37.643 Base-Backbone interact. energy: -0.092 local terms energy: -61.221788 where: bonds (distance) C4'-P energy: -8.353 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -10.177 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -181.093318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.093318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.435813 (E_RNA) where: Base-Base interactions energy: -118.480 where: short stacking energy: -54.822 Base-Backbone interact. energy: -0.556 local terms energy: -62.399375 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -7.513 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -13.932 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: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -133.043388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.043388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.043388 (E_RNA) where: Base-Base interactions energy: -79.786 where: short stacking energy: -38.088 Base-Backbone interact. energy: -0.001 local terms energy: -53.255482 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -5.364 tors. eta vs tors. theta energy: -8.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -132.218042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.218042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.218042 (E_RNA) where: Base-Base interactions energy: -78.282 where: short stacking energy: -41.735 Base-Backbone interact. energy: -0.604 local terms energy: -53.331866 where: bonds (distance) C4'-P energy: -6.518 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -9.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -255.267777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.267777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.284425 (E_RNA) where: Base-Base interactions energy: -166.991 where: short stacking energy: -72.639 Base-Backbone interact. energy: 0.319 local terms energy: -88.612984 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -256.561858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.561858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.568879 (E_RNA) where: Base-Base interactions energy: -172.241 where: short stacking energy: -73.599 Base-Backbone interact. energy: -0.708 local terms energy: -83.619450 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -241.489763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.489763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.489763 (E_RNA) where: Base-Base interactions energy: -157.584 where: short stacking energy: -70.156 Base-Backbone interact. energy: -0.578 local terms energy: -83.327505 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -240.225971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.225971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.258875 (E_RNA) where: Base-Base interactions energy: -159.547 where: short stacking energy: -62.449 Base-Backbone interact. energy: 0.213 local terms energy: -80.925094 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -152.429465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.429465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.559986 (E_RNA) where: Base-Base interactions energy: -80.201 where: short stacking energy: -40.759 Base-Backbone interact. energy: -0.321 local terms energy: -72.038226 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -165.430990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.430990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.512837 (E_RNA) where: Base-Base interactions energy: -95.940 where: short stacking energy: -46.482 Base-Backbone interact. energy: -0.865 local terms energy: -68.707868 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -155.895952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.895952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.971172 (E_RNA) where: Base-Base interactions energy: -97.021 where: short stacking energy: -41.198 Base-Backbone interact. energy: -0.240 local terms energy: -58.710826 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -169.064567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.064567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.064567 (E_RNA) where: Base-Base interactions energy: -101.289 where: short stacking energy: -48.530 Base-Backbone interact. energy: 2.842 local terms energy: -70.618040 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -167.549927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.549927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.778855 (E_RNA) where: Base-Base interactions energy: -102.776 where: short stacking energy: -43.857 Base-Backbone interact. energy: -0.259 local terms energy: -64.743843 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -145.980703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.980703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.980703 (E_RNA) where: Base-Base interactions energy: -92.631 where: short stacking energy: -39.283 Base-Backbone interact. energy: -0.102 local terms energy: -53.248200 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -9.409 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -250.092803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.092803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.092803 (E_RNA) where: Base-Base interactions energy: -172.343 where: short stacking energy: -75.941 Base-Backbone interact. energy: -0.018 local terms energy: -77.731087 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -254.578555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.578555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.584218 (E_RNA) where: Base-Base interactions energy: -166.114 where: short stacking energy: -78.828 Base-Backbone interact. energy: -0.045 local terms energy: -88.424587 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -246.764321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.764321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.909214 (E_RNA) where: Base-Base interactions energy: -162.627 where: short stacking energy: -73.708 Base-Backbone interact. energy: -0.004 local terms energy: -84.278320 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -242.430853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.430853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.472081 (E_RNA) where: Base-Base interactions energy: -153.684 where: short stacking energy: -62.928 Base-Backbone interact. energy: -0.015 local terms energy: -88.773015 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -167.099093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.099093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.110224 (E_RNA) where: Base-Base interactions energy: -100.907 where: short stacking energy: -52.840 Base-Backbone interact. energy: -0.375 local terms energy: -65.828447 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -10.496 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: -13.095 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -167.557913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.557913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.632702 (E_RNA) where: Base-Base interactions energy: -100.650 where: short stacking energy: -48.287 Base-Backbone interact. energy: -0.031 local terms energy: -66.951244 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -9.978 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -153.109897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.109897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.153728 (E_RNA) where: Base-Base interactions energy: -94.030 where: short stacking energy: -45.375 Base-Backbone interact. energy: 0.392 local terms energy: -59.515692 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -8.808 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -149.352111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.352111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.462408 (E_RNA) where: Base-Base interactions energy: -92.675 where: short stacking energy: -39.786 Base-Backbone interact. energy: 0.514 local terms energy: -57.300999 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -9.404 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -9.344 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -136.250146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.250146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.567114 (E_RNA) where: Base-Base interactions energy: -75.828 where: short stacking energy: -45.310 Base-Backbone interact. energy: -0.110 local terms energy: -60.629653 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -5.105 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -150.607728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.607728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.806222 (E_RNA) where: Base-Base interactions energy: -88.378 where: short stacking energy: -39.582 Base-Backbone interact. energy: -0.104 local terms energy: -62.323651 where: bonds (distance) C4'-P energy: -8.765 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -14.705 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -259.727868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.727868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.727868 (E_RNA) where: Base-Base interactions energy: -175.070 where: short stacking energy: -75.054 Base-Backbone interact. energy: -0.124 local terms energy: -84.534065 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -256.721767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.721767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.721767 (E_RNA) where: Base-Base interactions energy: -172.742 where: short stacking energy: -76.305 Base-Backbone interact. energy: -0.589 local terms energy: -83.390831 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -245.223692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.223692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.223692 (E_RNA) where: Base-Base interactions energy: -163.650 where: short stacking energy: -72.509 Base-Backbone interact. energy: -0.291 local terms energy: -81.282680 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -240.457962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.457962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.457962 (E_RNA) where: Base-Base interactions energy: -163.268 where: short stacking energy: -68.492 Base-Backbone interact. energy: -0.330 local terms energy: -76.859692 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -152.603666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.603666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.629363 (E_RNA) where: Base-Base interactions energy: -92.621 where: short stacking energy: -38.075 Base-Backbone interact. energy: -0.308 local terms energy: -59.700424 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -7.997 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -158.387100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.387100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.387100 (E_RNA) where: Base-Base interactions energy: -87.888 where: short stacking energy: -37.674 Base-Backbone interact. energy: -0.148 local terms energy: -70.351035 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -156.822416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.822416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.822416 (E_RNA) where: Base-Base interactions energy: -95.129 where: short stacking energy: -41.855 Base-Backbone interact. energy: -0.485 local terms energy: -61.208085 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -145.084564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.084564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.084564 (E_RNA) where: Base-Base interactions energy: -85.751 where: short stacking energy: -39.577 Base-Backbone interact. energy: -0.020 local terms energy: -59.313598 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -138.265661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.265661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.330752 (E_RNA) where: Base-Base interactions energy: -84.470 where: short stacking energy: -41.668 Base-Backbone interact. energy: -0.835 local terms energy: -53.026571 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -4.463 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -130.827103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.827103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.907443 (E_RNA) where: Base-Base interactions energy: -74.861 where: short stacking energy: -35.584 Base-Backbone interact. energy: 0.144 local terms energy: -56.190069 where: bonds (distance) C4'-P energy: -10.296 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -3.813 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -253.739130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.739130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.766225 (E_RNA) where: Base-Base interactions energy: -169.537 where: short stacking energy: -76.106 Base-Backbone interact. energy: -1.883 local terms energy: -82.345856 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -244.928295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.928295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.928295 (E_RNA) where: Base-Base interactions energy: -165.415 where: short stacking energy: -75.671 Base-Backbone interact. energy: -0.001 local terms energy: -79.512172 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -241.676350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.676350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.693512 (E_RNA) where: Base-Base interactions energy: -162.884 where: short stacking energy: -68.738 Base-Backbone interact. energy: -0.598 local terms energy: -78.212051 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -245.021232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.021232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.053432 (E_RNA) where: Base-Base interactions energy: -164.449 where: short stacking energy: -70.083 Base-Backbone interact. energy: -0.064 local terms energy: -80.541149 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -168.290468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.290468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.411658 (E_RNA) where: Base-Base interactions energy: -99.961 where: short stacking energy: -43.671 Base-Backbone interact. energy: -0.941 local terms energy: -67.509691 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -11.568 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: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -164.105297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.105297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.245589 (E_RNA) where: Base-Base interactions energy: -97.967 where: short stacking energy: -52.973 Base-Backbone interact. energy: -0.833 local terms energy: -65.445049 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -147.792553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.792553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.792553 (E_RNA) where: Base-Base interactions energy: -91.718 where: short stacking energy: -35.087 Base-Backbone interact. energy: -0.246 local terms energy: -55.829272 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -142.338974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.338974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.343321 (E_RNA) where: Base-Base interactions energy: -83.671 where: short stacking energy: -39.198 Base-Backbone interact. energy: -0.360 local terms energy: -58.311475 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -9.428 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -9.247 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -138.118905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.118905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.470735 (E_RNA) where: Base-Base interactions energy: -76.228 where: short stacking energy: -38.641 Base-Backbone interact. energy: -0.255 local terms energy: -61.987494 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -10.630 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: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -132.485656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.485656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.532430 (E_RNA) where: Base-Base interactions energy: -74.560 where: short stacking energy: -35.875 Base-Backbone interact. energy: -0.375 local terms energy: -57.597939 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -11.635 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -3.501 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -251.203877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.203877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.261717 (E_RNA) where: Base-Base interactions energy: -173.489 where: short stacking energy: -70.146 Base-Backbone interact. energy: -0.691 local terms energy: -77.082264 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -21.816 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: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -239.608295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.608295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.608295 (E_RNA) where: Base-Base interactions energy: -162.578 where: short stacking energy: -64.653 Base-Backbone interact. energy: -0.030 local terms energy: -76.999694 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -251.782437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.782437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.802021 (E_RNA) where: Base-Base interactions energy: -165.817 where: short stacking energy: -70.212 Base-Backbone interact. energy: -0.431 local terms energy: -85.554103 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -247.933146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.933146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.958604 (E_RNA) where: Base-Base interactions energy: -166.260 where: short stacking energy: -71.463 Base-Backbone interact. energy: -0.009 local terms energy: -81.689748 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -197.029356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.029356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.154056 (E_RNA) where: Base-Base interactions energy: -120.090 where: short stacking energy: -56.341 Base-Backbone interact. energy: 0.147 local terms energy: -77.211074 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -14.960 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -162.205937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.205937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.205937 (E_RNA) where: Base-Base interactions energy: -92.209 where: short stacking energy: -52.659 Base-Backbone interact. energy: -0.061 local terms energy: -69.935604 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -149.032633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.032633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.053551 (E_RNA) where: Base-Base interactions energy: -87.571 where: short stacking energy: -37.161 Base-Backbone interact. energy: -0.416 local terms energy: -61.066708 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -147.823769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.823769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.823769 (E_RNA) where: Base-Base interactions energy: -82.888 where: short stacking energy: -43.742 Base-Backbone interact. energy: -0.095 local terms energy: -64.840705 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -7.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -136.869424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.869424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.870492 (E_RNA) where: Base-Base interactions energy: -81.571 where: short stacking energy: -37.058 Base-Backbone interact. energy: -0.359 local terms energy: -54.940818 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -139.542012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.542012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.587634 (E_RNA) where: Base-Base interactions energy: -73.771 where: short stacking energy: -32.362 Base-Backbone interact. energy: -0.038 local terms energy: -65.779132 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -8.041 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -251.865147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.865147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.059807 (E_RNA) where: Base-Base interactions energy: -170.904 where: short stacking energy: -74.279 Base-Backbone interact. energy: -0.588 local terms energy: -80.567127 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -249.305597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.305597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.322777 (E_RNA) where: Base-Base interactions energy: -170.085 where: short stacking energy: -76.407 Base-Backbone interact. energy: -0.515 local terms energy: -78.722881 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -254.990190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.990190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.027117 (E_RNA) where: Base-Base interactions energy: -167.481 where: short stacking energy: -74.000 Base-Backbone interact. energy: -0.018 local terms energy: -87.528420 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -238.031726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.031726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.039124 (E_RNA) where: Base-Base interactions energy: -160.823 where: short stacking energy: -70.925 Base-Backbone interact. energy: -0.089 local terms energy: -77.127064 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -186.492566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.492566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.581445 (E_RNA) where: Base-Base interactions energy: -121.261 where: short stacking energy: -57.423 Base-Backbone interact. energy: -0.380 local terms energy: -64.940525 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -10.301 flat angles C4'-P-C4' energy: -10.399 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -158.600410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.600410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.791449 (E_RNA) where: Base-Base interactions energy: -92.236 where: short stacking energy: -49.661 Base-Backbone interact. energy: -0.823 local terms energy: -65.731531 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -153.467342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.467342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.543776 (E_RNA) where: Base-Base interactions energy: -90.622 where: short stacking energy: -39.560 Base-Backbone interact. energy: 0.941 local terms energy: -63.863099 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -168.532133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.532133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.566847 (E_RNA) where: Base-Base interactions energy: -103.587 where: short stacking energy: -50.209 Base-Backbone interact. energy: -0.678 local terms energy: -64.302617 where: bonds (distance) C4'-P energy: -8.432 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -146.391901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.391901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.597383 (E_RNA) where: Base-Base interactions energy: -89.421 where: short stacking energy: -36.643 Base-Backbone interact. energy: 2.012 local terms energy: -59.187495 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -10.045 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -9.245 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -139.916687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.916687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.984467 (E_RNA) where: Base-Base interactions energy: -73.852 where: short stacking energy: -36.459 Base-Backbone interact. energy: -0.836 local terms energy: -65.296719 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -10.095 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -256.539806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.539806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.769937 (E_RNA) where: Base-Base interactions energy: -163.314 where: short stacking energy: -71.821 Base-Backbone interact. energy: -0.090 local terms energy: -93.366504 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -248.045493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.045493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.260437 (E_RNA) where: Base-Base interactions energy: -164.461 where: short stacking energy: -66.563 Base-Backbone interact. energy: -0.025 local terms energy: -83.773916 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -246.730363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.730363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.849657 (E_RNA) where: Base-Base interactions energy: -166.501 where: short stacking energy: -69.735 Base-Backbone interact. energy: -0.160 local terms energy: -80.189077 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -248.023174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.023174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.232980 (E_RNA) where: Base-Base interactions energy: -160.540 where: short stacking energy: -71.743 Base-Backbone interact. energy: -0.334 local terms energy: -87.358954 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -23.061 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: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -154.124403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.124403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.221977 (E_RNA) where: Base-Base interactions energy: -93.468 where: short stacking energy: -46.622 Base-Backbone interact. energy: -0.079 local terms energy: -60.675576 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -9.861 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -10.009 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: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -165.676906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.676906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.739759 (E_RNA) where: Base-Base interactions energy: -104.763 where: short stacking energy: -46.748 Base-Backbone interact. energy: -0.141 local terms energy: -60.836450 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -9.789 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -9.035 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -136.808001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.808001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.244454 (E_RNA) where: Base-Base interactions energy: -74.491 where: short stacking energy: -37.235 Base-Backbone interact. energy: -0.077 local terms energy: -62.676687 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -5.921 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: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -146.588928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.588928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.603051 (E_RNA) where: Base-Base interactions energy: -83.339 where: short stacking energy: -46.008 Base-Backbone interact. energy: 0.992 local terms energy: -64.255534 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -9.680 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -10.988 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -161.744884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.744884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.744884 (E_RNA) where: Base-Base interactions energy: -107.154 where: short stacking energy: -42.880 Base-Backbone interact. energy: -0.425 local terms energy: -54.166162 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -154.813165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.813165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.841549 (E_RNA) where: Base-Base interactions energy: -92.679 where: short stacking energy: -47.512 Base-Backbone interact. energy: -0.021 local terms energy: -62.142079 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -4.276 tors. eta vs tors. theta energy: -11.643 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -251.468900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.468900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.483595 (E_RNA) where: Base-Base interactions energy: -170.778 where: short stacking energy: -74.804 Base-Backbone interact. energy: -0.157 local terms energy: -80.549138 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -251.682822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.682822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.698704 (E_RNA) where: Base-Base interactions energy: -164.932 where: short stacking energy: -72.554 Base-Backbone interact. energy: -0.189 local terms energy: -86.577147 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -254.363060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.363060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.363060 (E_RNA) where: Base-Base interactions energy: -167.240 where: short stacking energy: -68.783 Base-Backbone interact. energy: -0.882 local terms energy: -86.241208 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -11.323 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -244.936374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.936374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.061260 (E_RNA) where: Base-Base interactions energy: -161.182 where: short stacking energy: -69.488 Base-Backbone interact. energy: 0.116 local terms energy: -83.994797 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -159.438150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.438150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.445176 (E_RNA) where: Base-Base interactions energy: -99.235 where: short stacking energy: -49.908 Base-Backbone interact. energy: -0.421 local terms energy: -59.789831 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -2.719 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -164.040139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.040139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.136661 (E_RNA) where: Base-Base interactions energy: -91.796 where: short stacking energy: -41.007 Base-Backbone interact. energy: -0.853 local terms energy: -71.488409 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -145.443731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.443731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.478745 (E_RNA) where: Base-Base interactions energy: -79.072 where: short stacking energy: -37.691 Base-Backbone interact. energy: -0.303 local terms energy: -66.103704 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -150.556385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.556385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.599682 (E_RNA) where: Base-Base interactions energy: -88.416 where: short stacking energy: -45.383 Base-Backbone interact. energy: -0.064 local terms energy: -62.119816 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -9.842 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -9.189 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -149.168879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.168879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.168879 (E_RNA) where: Base-Base interactions energy: -87.665 where: short stacking energy: -43.911 Base-Backbone interact. energy: -1.727 local terms energy: -59.777155 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -9.300 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -10.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -130.913894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.913894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.931155 (E_RNA) where: Base-Base interactions energy: -80.804 where: short stacking energy: -34.286 Base-Backbone interact. energy: 0.049 local terms energy: -50.176184 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -257.153495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.153495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.228676 (E_RNA) where: Base-Base interactions energy: -169.079 where: short stacking energy: -74.292 Base-Backbone interact. energy: -0.003 local terms energy: -88.146209 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -248.942685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.942685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.942685 (E_RNA) where: Base-Base interactions energy: -165.360 where: short stacking energy: -67.297 Base-Backbone interact. energy: -0.002 local terms energy: -83.579889 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -254.142456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.142456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.165291 (E_RNA) where: Base-Base interactions energy: -166.561 where: short stacking energy: -73.097 Base-Backbone interact. energy: 0.052 local terms energy: -87.656444 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -21.572 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: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -239.003014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.003014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.041202 (E_RNA) where: Base-Base interactions energy: -160.119 where: short stacking energy: -71.951 Base-Backbone interact. energy: -0.023 local terms energy: -78.899140 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -165.815245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.815245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.020479 (E_RNA) where: Base-Base interactions energy: -102.541 where: short stacking energy: -48.289 Base-Backbone interact. energy: -0.402 local terms energy: -63.077788 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -180.444403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.444403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.516508 (E_RNA) where: Base-Base interactions energy: -110.730 where: short stacking energy: -42.471 Base-Backbone interact. energy: -0.895 local terms energy: -68.891816 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -157.540291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.540291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.546200 (E_RNA) where: Base-Base interactions energy: -92.428 where: short stacking energy: -39.821 Base-Backbone interact. energy: -0.786 local terms energy: -64.332622 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -9.444 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -155.523841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.523841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.576169 (E_RNA) where: Base-Base interactions energy: -86.305 where: short stacking energy: -44.532 Base-Backbone interact. energy: -1.093 local terms energy: -68.177285 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -7.849 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -162.756411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.756411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.809463 (E_RNA) where: Base-Base interactions energy: -102.795 where: short stacking energy: -42.740 Base-Backbone interact. energy: -0.074 local terms energy: -59.939700 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -11.670 flat angles C4'-P-C4' energy: -9.098 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -109.332543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.332543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.401313 (E_RNA) where: Base-Base interactions energy: -60.083 where: short stacking energy: -32.120 Base-Backbone interact. energy: -0.180 local terms energy: -49.138165 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -0.503 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -254.854424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.854424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.855176 (E_RNA) where: Base-Base interactions energy: -170.742 where: short stacking energy: -74.979 Base-Backbone interact. energy: -0.012 local terms energy: -84.101435 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -260.053220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.053220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.058608 (E_RNA) where: Base-Base interactions energy: -169.360 where: short stacking energy: -72.830 Base-Backbone interact. energy: -0.027 local terms energy: -90.672158 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -249.812327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.812327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.824531 (E_RNA) where: Base-Base interactions energy: -165.123 where: short stacking energy: -68.149 Base-Backbone interact. energy: -0.011 local terms energy: -84.691376 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -240.660363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.660363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.817578 (E_RNA) where: Base-Base interactions energy: -156.926 where: short stacking energy: -71.658 Base-Backbone interact. energy: -0.251 local terms energy: -83.639920 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -21.712 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: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -188.236173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.236173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.236173 (E_RNA) where: Base-Base interactions energy: -128.743 where: short stacking energy: -53.608 Base-Backbone interact. energy: 0.583 local terms energy: -60.075478 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -11.545 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -190.085587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.085587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.287468 (E_RNA) where: Base-Base interactions energy: -114.773 where: short stacking energy: -54.248 Base-Backbone interact. energy: -0.367 local terms energy: -75.148007 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -198.687812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.687812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.767485 (E_RNA) where: Base-Base interactions energy: -122.047 where: short stacking energy: -57.560 Base-Backbone interact. energy: -0.691 local terms energy: -76.029778 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -16.348 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -143.568069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.568069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.638823 (E_RNA) where: Base-Base interactions energy: -85.543 where: short stacking energy: -40.940 Base-Backbone interact. energy: -0.157 local terms energy: -57.939711 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -10.968 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -127.086189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.086189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.136959 (E_RNA) where: Base-Base interactions energy: -66.639 where: short stacking energy: -30.931 Base-Backbone interact. energy: -0.101 local terms energy: -60.396453 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -145.467199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.467199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.519982 (E_RNA) where: Base-Base interactions energy: -88.839 where: short stacking energy: -46.377 Base-Backbone interact. energy: -1.300 local terms energy: -55.380604 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -9.648 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -256.540222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.540222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.545780 (E_RNA) where: Base-Base interactions energy: -168.443 where: short stacking energy: -74.522 Base-Backbone interact. energy: -0.332 local terms energy: -87.771459 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -252.125717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.125717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.149014 (E_RNA) where: Base-Base interactions energy: -167.020 where: short stacking energy: -72.285 Base-Backbone interact. energy: -0.069 local terms energy: -85.060811 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -254.518903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.518903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.518903 (E_RNA) where: Base-Base interactions energy: -164.815 where: short stacking energy: -72.244 Base-Backbone interact. energy: -0.158 local terms energy: -89.546500 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -24.315 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -241.711915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.711915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.780513 (E_RNA) where: Base-Base interactions energy: -156.202 where: short stacking energy: -68.865 Base-Backbone interact. energy: -0.257 local terms energy: -85.320706 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -162.900561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.900561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.900561 (E_RNA) where: Base-Base interactions energy: -98.402 where: short stacking energy: -50.231 Base-Backbone interact. energy: -0.075 local terms energy: -64.423676 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -9.719 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -13.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -167.784659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.784659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.797764 (E_RNA) where: Base-Base interactions energy: -98.849 where: short stacking energy: -61.689 Base-Backbone interact. energy: -0.084 local terms energy: -68.864368 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -164.252677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.252677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.252677 (E_RNA) where: Base-Base interactions energy: -100.269 where: short stacking energy: -38.645 Base-Backbone interact. energy: 1.119 local terms energy: -65.102846 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -10.818 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -9.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -157.546960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.546960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.579527 (E_RNA) where: Base-Base interactions energy: -92.981 where: short stacking energy: -38.498 Base-Backbone interact. energy: 0.032 local terms energy: -64.629783 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -140.712612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.712612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.740795 (E_RNA) where: Base-Base interactions energy: -87.535 where: short stacking energy: -41.384 Base-Backbone interact. energy: -1.543 local terms energy: -51.662427 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -11.458 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -141.299989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.299989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.386117 (E_RNA) where: Base-Base interactions energy: -82.098 where: short stacking energy: -37.273 Base-Backbone interact. energy: -0.082 local terms energy: -59.206103 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -257.174901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.174901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.174901 (E_RNA) where: Base-Base interactions energy: -168.382 where: short stacking energy: -72.960 Base-Backbone interact. energy: -0.491 local terms energy: -88.302160 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -248.028094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.028094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.028094 (E_RNA) where: Base-Base interactions energy: -169.252 where: short stacking energy: -79.433 Base-Backbone interact. energy: 0.187 local terms energy: -78.963656 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -244.368381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.368381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.368381 (E_RNA) where: Base-Base interactions energy: -159.426 where: short stacking energy: -71.434 Base-Backbone interact. energy: -0.286 local terms energy: -84.656580 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -248.465246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.465246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.465246 (E_RNA) where: Base-Base interactions energy: -167.101 where: short stacking energy: -74.934 Base-Backbone interact. energy: -0.003 local terms energy: -81.361676 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -154.252720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.252720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.252720 (E_RNA) where: Base-Base interactions energy: -92.514 where: short stacking energy: -39.908 Base-Backbone interact. energy: -0.509 local terms energy: -61.230211 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -156.289766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.289766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.289766 (E_RNA) where: Base-Base interactions energy: -92.055 where: short stacking energy: -35.110 Base-Backbone interact. energy: -0.278 local terms energy: -63.957572 where: bonds (distance) C4'-P energy: -9.293 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -153.623653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.623653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.623653 (E_RNA) where: Base-Base interactions energy: -83.677 where: short stacking energy: -45.171 Base-Backbone interact. energy: -0.239 local terms energy: -69.707613 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -140.143703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.143703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.247128 (E_RNA) where: Base-Base interactions energy: -81.196 where: short stacking energy: -43.001 Base-Backbone interact. energy: -0.601 local terms energy: -58.449989 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -10.728 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -160.412430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.412430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.548770 (E_RNA) where: Base-Base interactions energy: -108.732 where: short stacking energy: -36.420 Base-Backbone interact. energy: -0.220 local terms energy: -51.597243 where: bonds (distance) C4'-P energy: -10.022 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -11.200 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -140.965519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.965519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.237000 (E_RNA) where: Base-Base interactions energy: -84.621 where: short stacking energy: -45.617 Base-Backbone interact. energy: 0.600 local terms energy: -57.216392 where: bonds (distance) C4'-P energy: -7.275 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -11.150 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -255.022257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.022257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.098588 (E_RNA) where: Base-Base interactions energy: -167.215 where: short stacking energy: -75.333 Base-Backbone interact. energy: -0.600 local terms energy: -87.283621 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -258.124554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.124554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.124554 (E_RNA) where: Base-Base interactions energy: -170.163 where: short stacking energy: -81.179 Base-Backbone interact. energy: 0.161 local terms energy: -88.122266 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -245.513340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.513340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.513340 (E_RNA) where: Base-Base interactions energy: -167.684 where: short stacking energy: -77.856 Base-Backbone interact. energy: -0.002 local terms energy: -77.827245 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -241.836288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.836288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.996770 (E_RNA) where: Base-Base interactions energy: -167.785 where: short stacking energy: -70.869 Base-Backbone interact. energy: -0.002 local terms energy: -74.209038 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -9.677 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -160.971984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.971984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.971984 (E_RNA) where: Base-Base interactions energy: -98.574 where: short stacking energy: -56.060 Base-Backbone interact. energy: -0.597 local terms energy: -61.801020 where: bonds (distance) C4'-P energy: -9.699 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -178.762659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.762659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.782950 (E_RNA) where: Base-Base interactions energy: -104.986 where: short stacking energy: -51.229 Base-Backbone interact. energy: -0.264 local terms energy: -73.533515 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -158.888178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.888178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.113302 (E_RNA) where: Base-Base interactions energy: -93.680 where: short stacking energy: -53.070 Base-Backbone interact. energy: -0.011 local terms energy: -65.421970 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -192.160074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.160074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.209551 (E_RNA) where: Base-Base interactions energy: -132.644 where: short stacking energy: -49.376 Base-Backbone interact. energy: -0.202 local terms energy: -59.363678 where: bonds (distance) C4'-P energy: -7.366 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -141.934863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.934863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.957920 (E_RNA) where: Base-Base interactions energy: -88.022 where: short stacking energy: -38.037 Base-Backbone interact. energy: -0.427 local terms energy: -53.508960 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -140.988270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.988270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.988270 (E_RNA) where: Base-Base interactions energy: -83.788 where: short stacking energy: -34.841 Base-Backbone interact. energy: -0.232 local terms energy: -56.968832 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -8.758 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -7.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -255.354817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.354817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.354817 (E_RNA) where: Base-Base interactions energy: -169.908 where: short stacking energy: -75.940 Base-Backbone interact. energy: -0.314 local terms energy: -85.133611 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -253.315374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.315374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.346353 (E_RNA) where: Base-Base interactions energy: -174.331 where: short stacking energy: -71.753 Base-Backbone interact. energy: -0.318 local terms energy: -78.697810 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -247.279659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.279659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.355521 (E_RNA) where: Base-Base interactions energy: -159.805 where: short stacking energy: -68.348 Base-Backbone interact. energy: -0.063 local terms energy: -87.487637 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -234.018269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.018269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.074637 (E_RNA) where: Base-Base interactions energy: -163.306 where: short stacking energy: -71.105 Base-Backbone interact. energy: -0.224 local terms energy: -70.544762 where: bonds (distance) C4'-P energy: -7.280 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -232.673236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.673236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.873948 (E_RNA) where: Base-Base interactions energy: -153.631 where: short stacking energy: -66.424 Base-Backbone interact. energy: -0.168 local terms energy: -79.075294 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -19.267 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -161.165120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.165120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.240624 (E_RNA) where: Base-Base interactions energy: -96.864 where: short stacking energy: -52.944 Base-Backbone interact. energy: -0.250 local terms energy: -64.127248 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -10.728 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -150.883442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.883442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.883442 (E_RNA) where: Base-Base interactions energy: -90.202 where: short stacking energy: -41.274 Base-Backbone interact. energy: -0.368 local terms energy: -60.313410 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -165.946383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.946383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.965966 (E_RNA) where: Base-Base interactions energy: -105.517 where: short stacking energy: -44.045 Base-Backbone interact. energy: -0.080 local terms energy: -60.368565 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -3.195 tors. eta vs tors. theta energy: -11.419 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -146.334955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.334955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.495709 (E_RNA) where: Base-Base interactions energy: -83.162 where: short stacking energy: -42.660 Base-Backbone interact. energy: 2.015 local terms energy: -65.349271 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -154.964626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.964626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.073910 (E_RNA) where: Base-Base interactions energy: -85.092 where: short stacking energy: -45.094 Base-Backbone interact. energy: -0.491 local terms energy: -69.491172 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -254.893284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.893284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.893284 (E_RNA) where: Base-Base interactions energy: -163.222 where: short stacking energy: -72.508 Base-Backbone interact. energy: -0.295 local terms energy: -91.375834 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -247.727493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.727493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.727493 (E_RNA) where: Base-Base interactions energy: -158.945 where: short stacking energy: -72.601 Base-Backbone interact. energy: -0.988 local terms energy: -87.794399 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -252.040473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.040473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.040473 (E_RNA) where: Base-Base interactions energy: -167.140 where: short stacking energy: -72.336 Base-Backbone interact. energy: -0.004 local terms energy: -84.896109 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -246.754717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.754717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.771181 (E_RNA) where: Base-Base interactions energy: -164.609 where: short stacking energy: -75.504 Base-Backbone interact. energy: -0.608 local terms energy: -81.553252 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -235.037220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.037220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.061907 (E_RNA) where: Base-Base interactions energy: -160.710 where: short stacking energy: -71.674 Base-Backbone interact. energy: -0.249 local terms energy: -74.102942 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -159.857663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.857663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.857663 (E_RNA) where: Base-Base interactions energy: -99.203 where: short stacking energy: -43.162 Base-Backbone interact. energy: -0.194 local terms energy: -60.460587 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -160.301770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.301770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.337765 (E_RNA) where: Base-Base interactions energy: -99.110 where: short stacking energy: -44.616 Base-Backbone interact. energy: -0.093 local terms energy: -61.134872 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -9.375 flat angles P-C4'-P energy: -3.561 tors. eta vs tors. theta energy: -12.874 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -139.218657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.218657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.293632 (E_RNA) where: Base-Base interactions energy: -85.720 where: short stacking energy: -41.223 Base-Backbone interact. energy: -0.020 local terms energy: -53.553320 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -7.533 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -166.737643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.737643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.737643 (E_RNA) where: Base-Base interactions energy: -104.101 where: short stacking energy: -55.365 Base-Backbone interact. energy: -0.630 local terms energy: -62.007001 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -123.345990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.345990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.831797 (E_RNA) where: Base-Base interactions energy: -72.067 where: short stacking energy: -28.527 Base-Backbone interact. energy: -0.151 local terms energy: -51.612884 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -10.374 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -261.225791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.225791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.238831 (E_RNA) where: Base-Base interactions energy: -173.437 where: short stacking energy: -75.156 Base-Backbone interact. energy: -0.574 local terms energy: -87.228379 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -257.115501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.115501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.115501 (E_RNA) where: Base-Base interactions energy: -172.701 where: short stacking energy: -75.432 Base-Backbone interact. energy: -0.003 local terms energy: -84.411412 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -242.759494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.759494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.788648 (E_RNA) where: Base-Base interactions energy: -160.443 where: short stacking energy: -70.030 Base-Backbone interact. energy: -0.494 local terms energy: -81.852246 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -242.045466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.045466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.045466 (E_RNA) where: Base-Base interactions energy: -166.367 where: short stacking energy: -63.088 Base-Backbone interact. energy: 0.687 local terms energy: -76.365398 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -234.670465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.670465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.737238 (E_RNA) where: Base-Base interactions energy: -160.676 where: short stacking energy: -75.718 Base-Backbone interact. energy: -0.171 local terms energy: -73.890690 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -172.708823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.708823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.021654 (E_RNA) where: Base-Base interactions energy: -98.033 where: short stacking energy: -42.584 Base-Backbone interact. energy: -0.009 local terms energy: -74.979244 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -174.909336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.909336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.927813 (E_RNA) where: Base-Base interactions energy: -114.410 where: short stacking energy: -55.348 Base-Backbone interact. energy: -0.087 local terms energy: -60.431367 where: bonds (distance) C4'-P energy: -7.103 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -14.597 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -147.151800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.151800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.159377 (E_RNA) where: Base-Base interactions energy: -89.293 where: short stacking energy: -37.085 Base-Backbone interact. energy: -0.348 local terms energy: -57.518742 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -8.584 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -153.905920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.905920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.984563 (E_RNA) where: Base-Base interactions energy: -94.993 where: short stacking energy: -43.334 Base-Backbone interact. energy: -0.088 local terms energy: -58.903671 where: bonds (distance) C4'-P energy: -8.623 bonds (distance) P-C4' energy: -12.108 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -9.809 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -120.544461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.544461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.737453 (E_RNA) where: Base-Base interactions energy: -69.650 where: short stacking energy: -34.316 Base-Backbone interact. energy: -0.017 local terms energy: -51.070918 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -6.890 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -256.433977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.433977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.470217 (E_RNA) where: Base-Base interactions energy: -169.701 where: short stacking energy: -83.198 Base-Backbone interact. energy: -0.000 local terms energy: -86.768560 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -254.968944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.968944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.968944 (E_RNA) where: Base-Base interactions energy: -172.383 where: short stacking energy: -73.703 Base-Backbone interact. energy: -0.005 local terms energy: -82.581311 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -23.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -254.372780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.372780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.372780 (E_RNA) where: Base-Base interactions energy: -173.255 where: short stacking energy: -78.245 Base-Backbone interact. energy: -0.006 local terms energy: -81.111791 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -12.043 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -245.173720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.173720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.180616 (E_RNA) where: Base-Base interactions energy: -160.274 where: short stacking energy: -75.260 Base-Backbone interact. energy: -0.103 local terms energy: -84.803807 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -242.649981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.649981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.701578 (E_RNA) where: Base-Base interactions energy: -158.356 where: short stacking energy: -66.205 Base-Backbone interact. energy: -0.005 local terms energy: -84.340322 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -183.580193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.580193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.670322 (E_RNA) where: Base-Base interactions energy: -114.388 where: short stacking energy: -48.271 Base-Backbone interact. energy: -0.154 local terms energy: -69.127791 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -173.209034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.209034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.498362 (E_RNA) where: Base-Base interactions energy: -109.678 where: short stacking energy: -49.461 Base-Backbone interact. energy: -0.194 local terms energy: -63.625913 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -159.597859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.597859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.859549 (E_RNA) where: Base-Base interactions energy: -105.845 where: short stacking energy: -43.457 Base-Backbone interact. energy: -0.698 local terms energy: -53.316479 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -6.146 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -9.391 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -156.279545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.279545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.279545 (E_RNA) where: Base-Base interactions energy: -87.167 where: short stacking energy: -39.585 Base-Backbone interact. energy: -0.239 local terms energy: -68.873180 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -130.417880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.417880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.489492 (E_RNA) where: Base-Base interactions energy: -74.386 where: short stacking energy: -34.807 Base-Backbone interact. energy: -0.128 local terms energy: -55.976035 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -254.917168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.917168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.917168 (E_RNA) where: Base-Base interactions energy: -170.669 where: short stacking energy: -68.784 Base-Backbone interact. energy: -0.078 local terms energy: -84.169685 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -254.759573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.759573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.759573 (E_RNA) where: Base-Base interactions energy: -166.166 where: short stacking energy: -76.664 Base-Backbone interact. energy: -0.002 local terms energy: -88.591524 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -249.701841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.701841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.743369 (E_RNA) where: Base-Base interactions energy: -167.138 where: short stacking energy: -76.696 Base-Backbone interact. energy: -0.003 local terms energy: -82.602505 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -242.883630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.883630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.883630 (E_RNA) where: Base-Base interactions energy: -160.562 where: short stacking energy: -70.271 Base-Backbone interact. energy: -0.005 local terms energy: -82.316585 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -192.569160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.569160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.569160 (E_RNA) where: Base-Base interactions energy: -122.810 where: short stacking energy: -55.508 Base-Backbone interact. energy: -0.092 local terms energy: -69.666323 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -212.378643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.378643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.411697 (E_RNA) where: Base-Base interactions energy: -141.559 where: short stacking energy: -52.254 Base-Backbone interact. energy: -0.045 local terms energy: -70.807059 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -11.198 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -180.379766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.379766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.421777 (E_RNA) where: Base-Base interactions energy: -112.767 where: short stacking energy: -52.032 Base-Backbone interact. energy: -0.386 local terms energy: -67.268673 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -162.478434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.478434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.478434 (E_RNA) where: Base-Base interactions energy: -104.208 where: short stacking energy: -59.018 Base-Backbone interact. energy: -0.587 local terms energy: -57.683503 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -13.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -139.966580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.966580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.966580 (E_RNA) where: Base-Base interactions energy: -83.104 where: short stacking energy: -41.340 Base-Backbone interact. energy: -0.247 local terms energy: -56.616040 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -11.857 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -142.368531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.368531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.397551 (E_RNA) where: Base-Base interactions energy: -86.492 where: short stacking energy: -31.980 Base-Backbone interact. energy: -0.824 local terms energy: -55.081644 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -2.992 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -260.317912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.317912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.605470 (E_RNA) where: Base-Base interactions energy: -172.566 where: short stacking energy: -74.778 Base-Backbone interact. energy: -0.225 local terms energy: -87.814049 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -25.317 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: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -250.071493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.071493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.071493 (E_RNA) where: Base-Base interactions energy: -165.652 where: short stacking energy: -73.331 Base-Backbone interact. energy: -0.710 local terms energy: -83.709280 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -21.078 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -251.730140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.730140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.749431 (E_RNA) where: Base-Base interactions energy: -165.492 where: short stacking energy: -72.508 Base-Backbone interact. energy: -0.036 local terms energy: -86.220996 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -249.351553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.351553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.357020 (E_RNA) where: Base-Base interactions energy: -165.329 where: short stacking energy: -68.992 Base-Backbone interact. energy: -0.544 local terms energy: -83.484150 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -239.803017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.803017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.803017 (E_RNA) where: Base-Base interactions energy: -169.958 where: short stacking energy: -73.461 Base-Backbone interact. energy: -0.043 local terms energy: -69.802152 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -177.256601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.256601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.274843 (E_RNA) where: Base-Base interactions energy: -107.456 where: short stacking energy: -54.399 Base-Backbone interact. energy: -1.157 local terms energy: -68.661831 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -180.881914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.881914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.881914 (E_RNA) where: Base-Base interactions energy: -111.251 where: short stacking energy: -52.276 Base-Backbone interact. energy: -0.010 local terms energy: -69.621177 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -141.070414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.070414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.360907 (E_RNA) where: Base-Base interactions energy: -78.758 where: short stacking energy: -34.212 Base-Backbone interact. energy: -0.349 local terms energy: -62.253391 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -158.678126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.678126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.829074 (E_RNA) where: Base-Base interactions energy: -96.144 where: short stacking energy: -38.793 Base-Backbone interact. energy: -0.183 local terms energy: -62.502135 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -9.168 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -133.197844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.197844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.228444 (E_RNA) where: Base-Base interactions energy: -85.794 where: short stacking energy: -35.483 Base-Backbone interact. energy: -0.168 local terms energy: -47.266814 where: bonds (distance) C4'-P energy: -8.041 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -11.294 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -258.290357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.290357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.290357 (E_RNA) where: Base-Base interactions energy: -171.976 where: short stacking energy: -70.563 Base-Backbone interact. energy: -0.002 local terms energy: -86.312233 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -249.326859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.326859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.326859 (E_RNA) where: Base-Base interactions energy: -164.928 where: short stacking energy: -72.027 Base-Backbone interact. energy: -0.062 local terms energy: -84.337452 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -247.273592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.273592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.413684 (E_RNA) where: Base-Base interactions energy: -165.140 where: short stacking energy: -69.347 Base-Backbone interact. energy: -0.075 local terms energy: -82.198328 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -241.844198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.844198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.892541 (E_RNA) where: Base-Base interactions energy: -162.213 where: short stacking energy: -71.061 Base-Backbone interact. energy: -0.787 local terms energy: -78.892126 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -244.430543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.430543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.444680 (E_RNA) where: Base-Base interactions energy: -160.819 where: short stacking energy: -64.821 Base-Backbone interact. energy: -0.244 local terms energy: -83.381152 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -179.295711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.295711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.295711 (E_RNA) where: Base-Base interactions energy: -101.343 where: short stacking energy: -44.347 Base-Backbone interact. energy: -0.011 local terms energy: -77.942133 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -180.093916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.093916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.194388 (E_RNA) where: Base-Base interactions energy: -111.682 where: short stacking energy: -56.634 Base-Backbone interact. energy: 0.251 local terms energy: -68.763485 where: bonds (distance) C4'-P energy: -9.095 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -13.609 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -139.470525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.470525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.470525 (E_RNA) where: Base-Base interactions energy: -80.180 where: short stacking energy: -33.961 Base-Backbone interact. energy: -0.215 local terms energy: -59.076246 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -150.146823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.146823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.227029 (E_RNA) where: Base-Base interactions energy: -82.613 where: short stacking energy: -33.661 Base-Backbone interact. energy: 0.591 local terms energy: -68.205065 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -139.741106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.741106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.920533 (E_RNA) where: Base-Base interactions energy: -76.978 where: short stacking energy: -30.473 Base-Backbone interact. energy: -0.167 local terms energy: -62.774867 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -7.773 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -260.487177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.487177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.507953 (E_RNA) where: Base-Base interactions energy: -174.778 where: short stacking energy: -78.653 Base-Backbone interact. energy: -0.375 local terms energy: -85.355267 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -251.279894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.279894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.296979 (E_RNA) where: Base-Base interactions energy: -169.569 where: short stacking energy: -71.929 Base-Backbone interact. energy: -0.065 local terms energy: -81.662921 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -247.782853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.782853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.027028 (E_RNA) where: Base-Base interactions energy: -158.484 where: short stacking energy: -74.953 Base-Backbone interact. energy: -0.382 local terms energy: -89.160702 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -25.403 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: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -242.806536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.806536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.857493 (E_RNA) where: Base-Base interactions energy: -162.604 where: short stacking energy: -77.998 Base-Backbone interact. energy: -0.001 local terms energy: -80.252966 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -242.853602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.853602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.853602 (E_RNA) where: Base-Base interactions energy: -159.008 where: short stacking energy: -64.763 Base-Backbone interact. energy: -0.010 local terms energy: -83.834976 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -191.732017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.732017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.732017 (E_RNA) where: Base-Base interactions energy: -117.984 where: short stacking energy: -45.425 Base-Backbone interact. energy: -0.413 local terms energy: -73.335691 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -15.376 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -143.825785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.825785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.072555 (E_RNA) where: Base-Base interactions energy: -80.712 where: short stacking energy: -40.527 Base-Backbone interact. energy: -0.238 local terms energy: -63.122772 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -0.331 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: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -153.313074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.313074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.313074 (E_RNA) where: Base-Base interactions energy: -92.048 where: short stacking energy: -34.205 Base-Backbone interact. energy: -0.094 local terms energy: -61.170790 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -12.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -135.212816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.212816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.317173 (E_RNA) where: Base-Base interactions energy: -78.522 where: short stacking energy: -34.531 Base-Backbone interact. energy: -0.709 local terms energy: -56.085768 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -11.610 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -8.700 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -140.870973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.870973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.055229 (E_RNA) where: Base-Base interactions energy: -91.007 where: short stacking energy: -45.291 Base-Backbone interact. energy: 2.848 local terms energy: -52.897004 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -260.047053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.047053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.047053 (E_RNA) where: Base-Base interactions energy: -170.903 where: short stacking energy: -75.102 Base-Backbone interact. energy: -0.015 local terms energy: -89.129750 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -251.682598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.682598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.682598 (E_RNA) where: Base-Base interactions energy: -164.568 where: short stacking energy: -71.678 Base-Backbone interact. energy: -0.211 local terms energy: -86.903196 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -251.186535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.186535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.186535 (E_RNA) where: Base-Base interactions energy: -164.328 where: short stacking energy: -74.132 Base-Backbone interact. energy: -0.331 local terms energy: -86.528135 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -247.256530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.256530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.256530 (E_RNA) where: Base-Base interactions energy: -165.314 where: short stacking energy: -70.308 Base-Backbone interact. energy: -0.001 local terms energy: -81.941225 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -250.904450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.904450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.987898 (E_RNA) where: Base-Base interactions energy: -168.105 where: short stacking energy: -79.120 Base-Backbone interact. energy: -0.398 local terms energy: -82.484877 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -194.003062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.003062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.075597 (E_RNA) where: Base-Base interactions energy: -126.482 where: short stacking energy: -49.280 Base-Backbone interact. energy: -0.604 local terms energy: -66.989417 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -141.196035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.196035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.711463 (E_RNA) where: Base-Base interactions energy: -79.861 where: short stacking energy: -44.605 Base-Backbone interact. energy: -0.062 local terms energy: -61.788362 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -4.237 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: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -144.685154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.685154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.849306 (E_RNA) where: Base-Base interactions energy: -75.907 where: short stacking energy: -44.280 Base-Backbone interact. energy: -0.249 local terms energy: -68.693845 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -10.705 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -139.961721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.961721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.990134 (E_RNA) where: Base-Base interactions energy: -79.587 where: short stacking energy: -43.774 Base-Backbone interact. energy: -0.116 local terms energy: -60.287605 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -5.811 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -140.032105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.032105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.389190 (E_RNA) where: Base-Base interactions energy: -85.774 where: short stacking energy: -39.696 Base-Backbone interact. energy: 1.960 local terms energy: -56.575096 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -10.090 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: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -256.002942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.002942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.031346 (E_RNA) where: Base-Base interactions energy: -168.873 where: short stacking energy: -73.964 Base-Backbone interact. energy: -0.019 local terms energy: -87.139065 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -253.648586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.648586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.648586 (E_RNA) where: Base-Base interactions energy: -171.553 where: short stacking energy: -74.740 Base-Backbone interact. energy: -0.693 local terms energy: -81.402888 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -10.268 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -247.933489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.933489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.933736 (E_RNA) where: Base-Base interactions energy: -163.625 where: short stacking energy: -70.961 Base-Backbone interact. energy: -0.001 local terms energy: -84.307196 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -242.176644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.176644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.195427 (E_RNA) where: Base-Base interactions energy: -159.731 where: short stacking energy: -71.656 Base-Backbone interact. energy: -0.174 local terms energy: -82.290446 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -22.342 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -240.809961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.809961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.861547 (E_RNA) where: Base-Base interactions energy: -164.660 where: short stacking energy: -78.008 Base-Backbone interact. energy: -0.014 local terms energy: -76.187347 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -158.142424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.142424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.214762 (E_RNA) where: Base-Base interactions energy: -98.362 where: short stacking energy: -50.214 Base-Backbone interact. energy: -0.246 local terms energy: -59.606736 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -170.881077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.881077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.977307 (E_RNA) where: Base-Base interactions energy: -105.457 where: short stacking energy: -46.862 Base-Backbone interact. energy: 0.464 local terms energy: -65.983639 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -135.737211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.737211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.768052 (E_RNA) where: Base-Base interactions energy: -77.721 where: short stacking energy: -31.850 Base-Backbone interact. energy: 0.026 local terms energy: -58.073353 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -134.518874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.518874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.518874 (E_RNA) where: Base-Base interactions energy: -71.992 where: short stacking energy: -28.799 Base-Backbone interact. energy: -0.126 local terms energy: -62.400863 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -154.430850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.430850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.466241 (E_RNA) where: Base-Base interactions energy: -84.164 where: short stacking energy: -42.087 Base-Backbone interact. energy: -0.180 local terms energy: -70.121556 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -254.591581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.591581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.601811 (E_RNA) where: Base-Base interactions energy: -166.872 where: short stacking energy: -74.805 Base-Backbone interact. energy: -0.003 local terms energy: -87.727082 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -249.637026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.637026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.641846 (E_RNA) where: Base-Base interactions energy: -163.648 where: short stacking energy: -65.381 Base-Backbone interact. energy: -1.362 local terms energy: -84.632337 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -244.083810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.083810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.083810 (E_RNA) where: Base-Base interactions energy: -164.686 where: short stacking energy: -69.165 Base-Backbone interact. energy: -0.776 local terms energy: -78.621054 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -249.310197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.310197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.354396 (E_RNA) where: Base-Base interactions energy: -163.104 where: short stacking energy: -71.966 Base-Backbone interact. energy: -0.001 local terms energy: -86.248680 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -21.666 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -250.872716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.872716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.903565 (E_RNA) where: Base-Base interactions energy: -161.135 where: short stacking energy: -71.966 Base-Backbone interact. energy: -0.495 local terms energy: -89.272890 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -159.445492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.445492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.483149 (E_RNA) where: Base-Base interactions energy: -92.234 where: short stacking energy: -35.102 Base-Backbone interact. energy: -0.113 local terms energy: -67.136205 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -10.281 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -184.297130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.297130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.297130 (E_RNA) where: Base-Base interactions energy: -109.952 where: short stacking energy: -49.081 Base-Backbone interact. energy: -0.324 local terms energy: -74.021463 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -152.615489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.615489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.648361 (E_RNA) where: Base-Base interactions energy: -93.103 where: short stacking energy: -50.669 Base-Backbone interact. energy: -0.493 local terms energy: -59.052521 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -9.939 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -11.140 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -132.764358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.764358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.442964 (E_RNA) where: Base-Base interactions energy: -88.817 where: short stacking energy: -41.003 Base-Backbone interact. energy: 1.631 local terms energy: -46.256639 where: bonds (distance) C4'-P energy: -6.031 bonds (distance) P-C4' energy: -10.956 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -2.389 Dist. restrs. and SS energy: 0.679 (S_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: 200 Temperature: 1.350000 Total energy: -126.272876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.272876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.272876 (E_RNA) where: Base-Base interactions energy: -77.288 where: short stacking energy: -30.886 Base-Backbone interact. energy: 1.773 local terms energy: -50.757409 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -10.796 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: 1.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -252.141328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.141328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.141328 (E_RNA) where: Base-Base interactions energy: -165.075 where: short stacking energy: -73.371 Base-Backbone interact. energy: -1.060 local terms energy: -86.006364 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -253.988414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.988414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.038944 (E_RNA) where: Base-Base interactions energy: -167.704 where: short stacking energy: -72.532 Base-Backbone interact. energy: -0.580 local terms energy: -85.754459 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -24.599 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: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -250.245652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.245652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.245652 (E_RNA) where: Base-Base interactions energy: -169.411 where: short stacking energy: -70.980 Base-Backbone interact. energy: -0.001 local terms energy: -80.833738 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -243.602336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.602336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.678356 (E_RNA) where: Base-Base interactions energy: -172.815 where: short stacking energy: -72.442 Base-Backbone interact. energy: -0.194 local terms energy: -70.669165 where: bonds (distance) C4'-P energy: -5.558 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -248.505131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.505131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.559642 (E_RNA) where: Base-Base interactions energy: -161.163 where: short stacking energy: -72.961 Base-Backbone interact. energy: -0.576 local terms energy: -86.820844 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -156.665350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.665350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.665350 (E_RNA) where: Base-Base interactions energy: -94.759 where: short stacking energy: -39.459 Base-Backbone interact. energy: -0.081 local terms energy: -61.825307 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -12.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -155.223091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.223091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.243788 (E_RNA) where: Base-Base interactions energy: -92.920 where: short stacking energy: -42.891 Base-Backbone interact. energy: -0.526 local terms energy: -61.797268 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -10.293 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -151.632649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.632649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.683362 (E_RNA) where: Base-Base interactions energy: -93.119 where: short stacking energy: -43.358 Base-Backbone interact. energy: -0.063 local terms energy: -58.501394 where: bonds (distance) C4'-P energy: -10.529 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -157.166632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.166632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.362926 (E_RNA) where: Base-Base interactions energy: -91.572 where: short stacking energy: -43.935 Base-Backbone interact. energy: -0.940 local terms energy: -64.851830 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -7.526 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -137.008303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.008303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.140968 (E_RNA) where: Base-Base interactions energy: -85.248 where: short stacking energy: -47.424 Base-Backbone interact. energy: -0.244 local terms energy: -51.649447 where: bonds (distance) C4'-P energy: -10.669 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -10.665 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -252.520950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.520950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.520950 (E_RNA) where: Base-Base interactions energy: -172.463 where: short stacking energy: -75.568 Base-Backbone interact. energy: -0.513 local terms energy: -79.544913 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -253.592950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.592950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.654757 (E_RNA) where: Base-Base interactions energy: -165.321 where: short stacking energy: -78.911 Base-Backbone interact. energy: -0.003 local terms energy: -88.330486 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -24.451 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -249.663207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.663207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.687209 (E_RNA) where: Base-Base interactions energy: -166.046 where: short stacking energy: -71.465 Base-Backbone interact. energy: -1.303 local terms energy: -82.337538 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -246.003373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.003373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.003373 (E_RNA) where: Base-Base interactions energy: -166.363 where: short stacking energy: -78.302 Base-Backbone interact. energy: -0.062 local terms energy: -79.578061 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -237.300801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.300801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.300801 (E_RNA) where: Base-Base interactions energy: -161.669 where: short stacking energy: -69.899 Base-Backbone interact. energy: -0.635 local terms energy: -74.997137 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -162.212103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.212103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.212103 (E_RNA) where: Base-Base interactions energy: -89.377 where: short stacking energy: -44.267 Base-Backbone interact. energy: -0.606 local terms energy: -72.230005 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -174.752615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.752615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.752615 (E_RNA) where: Base-Base interactions energy: -101.359 where: short stacking energy: -42.644 Base-Backbone interact. energy: -1.039 local terms energy: -72.355160 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -137.529334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.529334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.590034 (E_RNA) where: Base-Base interactions energy: -85.127 where: short stacking energy: -37.746 Base-Backbone interact. energy: -0.010 local terms energy: -52.453711 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -9.673 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -164.618458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.618458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.624330 (E_RNA) where: Base-Base interactions energy: -101.018 where: short stacking energy: -43.246 Base-Backbone interact. energy: -0.147 local terms energy: -63.459726 where: bonds (distance) C4'-P energy: -10.135 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -140.056574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.056574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.149813 (E_RNA) where: Base-Base interactions energy: -75.997 where: short stacking energy: -28.650 Base-Backbone interact. energy: -0.652 local terms energy: -63.500771 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -5.433 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -257.493252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.493252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.493252 (E_RNA) where: Base-Base interactions energy: -172.783 where: short stacking energy: -75.588 Base-Backbone interact. energy: -0.001 local terms energy: -84.708784 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -256.775595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.775595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.777775 (E_RNA) where: Base-Base interactions energy: -170.099 where: short stacking energy: -72.988 Base-Backbone interact. energy: -0.356 local terms energy: -86.322703 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -249.086258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.086258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.205159 (E_RNA) where: Base-Base interactions energy: -159.937 where: short stacking energy: -70.538 Base-Backbone interact. energy: -0.001 local terms energy: -89.267192 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -243.127359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.127359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.169861 (E_RNA) where: Base-Base interactions energy: -165.906 where: short stacking energy: -66.902 Base-Backbone interact. energy: -0.101 local terms energy: -77.163525 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -11.398 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -245.126506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.126506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.126506 (E_RNA) where: Base-Base interactions energy: -163.800 where: short stacking energy: -71.254 Base-Backbone interact. energy: -0.027 local terms energy: -81.299476 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -167.349019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.349019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.354750 (E_RNA) where: Base-Base interactions energy: -99.133 where: short stacking energy: -53.255 Base-Backbone interact. energy: -0.096 local terms energy: -68.125365 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -12.637 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -153.699201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.699201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.784434 (E_RNA) where: Base-Base interactions energy: -91.794 where: short stacking energy: -44.639 Base-Backbone interact. energy: -0.048 local terms energy: -61.942917 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -9.395 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -177.397790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.397790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.959120 (E_RNA) where: Base-Base interactions energy: -112.502 where: short stacking energy: -57.178 Base-Backbone interact. energy: -0.193 local terms energy: -65.263868 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -143.112425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.112425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.113679 (E_RNA) where: Base-Base interactions energy: -88.590 where: short stacking energy: -43.450 Base-Backbone interact. energy: -0.226 local terms energy: -54.298422 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -2.835 tors. eta vs tors. theta energy: -7.724 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -137.428318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.428318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.602570 (E_RNA) where: Base-Base interactions energy: -73.400 where: short stacking energy: -37.365 Base-Backbone interact. energy: -0.180 local terms energy: -64.022631 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -6.928 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -254.912153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.912153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.936112 (E_RNA) where: Base-Base interactions energy: -169.794 where: short stacking energy: -76.459 Base-Backbone interact. energy: -0.046 local terms energy: -85.096540 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -252.288541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.288541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.293862 (E_RNA) where: Base-Base interactions energy: -171.644 where: short stacking energy: -74.833 Base-Backbone interact. energy: -0.033 local terms energy: -80.616961 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -247.687395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.687395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.747132 (E_RNA) where: Base-Base interactions energy: -167.653 where: short stacking energy: -73.522 Base-Backbone interact. energy: -0.006 local terms energy: -80.088409 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -241.148387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.148387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.148387 (E_RNA) where: Base-Base interactions energy: -164.987 where: short stacking energy: -66.686 Base-Backbone interact. energy: -0.446 local terms energy: -75.715330 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -238.823037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.823037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.868834 (E_RNA) where: Base-Base interactions energy: -156.058 where: short stacking energy: -66.991 Base-Backbone interact. energy: -1.190 local terms energy: -81.620502 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -166.948236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.948236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.977128 (E_RNA) where: Base-Base interactions energy: -95.368 where: short stacking energy: -47.958 Base-Backbone interact. energy: -0.445 local terms energy: -71.164029 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -165.857921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.857921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.883279 (E_RNA) where: Base-Base interactions energy: -100.738 where: short stacking energy: -40.138 Base-Backbone interact. energy: -0.360 local terms energy: -64.785263 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -5.485 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -141.851444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.851444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.064068 (E_RNA) where: Base-Base interactions energy: -89.121 where: short stacking energy: -40.578 Base-Backbone interact. energy: -0.316 local terms energy: -52.627351 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -144.403279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.403279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.403279 (E_RNA) where: Base-Base interactions energy: -84.896 where: short stacking energy: -38.058 Base-Backbone interact. energy: -0.018 local terms energy: -59.489912 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -10.370 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -136.423415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.423415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.433691 (E_RNA) where: Base-Base interactions energy: -84.650 where: short stacking energy: -39.568 Base-Backbone interact. energy: -0.374 local terms energy: -51.409359 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -2.617 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -258.234806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.234806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.250436 (E_RNA) where: Base-Base interactions energy: -169.682 where: short stacking energy: -76.734 Base-Backbone interact. energy: -0.018 local terms energy: -88.550844 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -246.709302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.709302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.709302 (E_RNA) where: Base-Base interactions energy: -171.093 where: short stacking energy: -71.847 Base-Backbone interact. energy: -0.012 local terms energy: -75.604130 where: bonds (distance) C4'-P energy: -10.743 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -247.727734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.727734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.727734 (E_RNA) where: Base-Base interactions energy: -165.742 where: short stacking energy: -75.646 Base-Backbone interact. energy: -0.005 local terms energy: -81.981136 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -20.525 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -240.500423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.500423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.537018 (E_RNA) where: Base-Base interactions energy: -158.675 where: short stacking energy: -66.594 Base-Backbone interact. energy: -0.508 local terms energy: -81.353983 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -242.341277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.341277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.592446 (E_RNA) where: Base-Base interactions energy: -156.459 where: short stacking energy: -72.853 Base-Backbone interact. energy: -0.003 local terms energy: -86.130736 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -177.807704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.807704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.823775 (E_RNA) where: Base-Base interactions energy: -109.440 where: short stacking energy: -51.185 Base-Backbone interact. energy: -0.764 local terms energy: -67.619304 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -13.187 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -157.891725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.891725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.916379 (E_RNA) where: Base-Base interactions energy: -90.766 where: short stacking energy: -44.703 Base-Backbone interact. energy: -0.117 local terms energy: -67.032963 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -13.514 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -144.978465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.978465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.991403 (E_RNA) where: Base-Base interactions energy: -82.588 where: short stacking energy: -42.615 Base-Backbone interact. energy: -0.120 local terms energy: -62.282619 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -11.255 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -131.957448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.957448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.986941 (E_RNA) where: Base-Base interactions energy: -81.795 where: short stacking energy: -44.884 Base-Backbone interact. energy: -0.053 local terms energy: -50.138476 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -2.295 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -127.783114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.783114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.605834 (E_RNA) where: Base-Base interactions energy: -66.533 where: short stacking energy: -40.162 Base-Backbone interact. energy: -0.136 local terms energy: -61.937310 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -14.117 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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -255.760146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.760146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.760146 (E_RNA) where: Base-Base interactions energy: -168.075 where: short stacking energy: -75.412 Base-Backbone interact. energy: -0.002 local terms energy: -87.682448 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -251.666245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.666245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.708022 (E_RNA) where: Base-Base interactions energy: -174.180 where: short stacking energy: -77.196 Base-Backbone interact. energy: -0.054 local terms energy: -77.473876 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -250.613708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.613708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.613708 (E_RNA) where: Base-Base interactions energy: -169.058 where: short stacking energy: -68.769 Base-Backbone interact. energy: -0.002 local terms energy: -81.553758 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -246.636945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.636945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.636945 (E_RNA) where: Base-Base interactions energy: -162.757 where: short stacking energy: -71.181 Base-Backbone interact. energy: -0.244 local terms energy: -83.636100 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -225.693231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.693231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.693231 (E_RNA) where: Base-Base interactions energy: -152.490 where: short stacking energy: -66.981 Base-Backbone interact. energy: 0.433 local terms energy: -73.636248 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -165.565575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.565575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.581415 (E_RNA) where: Base-Base interactions energy: -100.735 where: short stacking energy: -50.928 Base-Backbone interact. energy: -0.058 local terms energy: -64.788489 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -9.898 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -172.827100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.827100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.844724 (E_RNA) where: Base-Base interactions energy: -103.024 where: short stacking energy: -51.246 Base-Backbone interact. energy: -0.090 local terms energy: -69.730626 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -10.158 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -147.907773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.907773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.916622 (E_RNA) where: Base-Base interactions energy: -90.669 where: short stacking energy: -42.028 Base-Backbone interact. energy: -0.023 local terms energy: -57.225099 where: bonds (distance) C4'-P energy: -11.397 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -6.587 tors. eta vs tors. theta energy: -8.605 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -145.191973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.191973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.312676 (E_RNA) where: Base-Base interactions energy: -84.094 where: short stacking energy: -39.831 Base-Backbone interact. energy: -0.744 local terms energy: -60.475083 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -4.536 tors. eta vs tors. theta energy: -10.383 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -139.451213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.451213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.611617 (E_RNA) where: Base-Base interactions energy: -81.838 where: short stacking energy: -45.137 Base-Backbone interact. energy: -0.010 local terms energy: -57.763580 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -257.291335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.291335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.299552 (E_RNA) where: Base-Base interactions energy: -170.276 where: short stacking energy: -74.834 Base-Backbone interact. energy: -0.607 local terms energy: -86.416596 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -20.908 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: 207 Temperature: 0.950000 Total energy: -256.937731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.937731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.977893 (E_RNA) where: Base-Base interactions energy: -169.709 where: short stacking energy: -72.341 Base-Backbone interact. energy: -0.030 local terms energy: -87.239431 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -247.484746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.484746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.527150 (E_RNA) where: Base-Base interactions energy: -164.831 where: short stacking energy: -66.052 Base-Backbone interact. energy: -0.100 local terms energy: -82.596497 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -247.821073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.821073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.821073 (E_RNA) where: Base-Base interactions energy: -168.808 where: short stacking energy: -77.387 Base-Backbone interact. energy: -0.324 local terms energy: -78.689356 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -240.888165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.888165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.888165 (E_RNA) where: Base-Base interactions energy: -164.395 where: short stacking energy: -69.746 Base-Backbone interact. energy: -0.748 local terms energy: -75.744671 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -21.501 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -166.461828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.461828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.484990 (E_RNA) where: Base-Base interactions energy: -103.341 where: short stacking energy: -52.094 Base-Backbone interact. energy: -0.224 local terms energy: -62.920785 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -165.390180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.390180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.403431 (E_RNA) where: Base-Base interactions energy: -99.466 where: short stacking energy: -42.974 Base-Backbone interact. energy: 2.178 local terms energy: -68.115933 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -11.491 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -156.495415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.495415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.531738 (E_RNA) where: Base-Base interactions energy: -93.754 where: short stacking energy: -42.592 Base-Backbone interact. energy: 0.159 local terms energy: -62.937578 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -143.203873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.203873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.224002 (E_RNA) where: Base-Base interactions energy: -85.351 where: short stacking energy: -40.148 Base-Backbone interact. energy: -0.259 local terms energy: -57.614417 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -7.403 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -144.157673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.157673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.232159 (E_RNA) where: Base-Base interactions energy: -90.430 where: short stacking energy: -44.718 Base-Backbone interact. energy: -0.669 local terms energy: -53.133007 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -9.336 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -256.342188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.342188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.379939 (E_RNA) where: Base-Base interactions energy: -168.019 where: short stacking energy: -79.046 Base-Backbone interact. energy: -0.002 local terms energy: -88.358427 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -253.625923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.625923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.782330 (E_RNA) where: Base-Base interactions energy: -166.253 where: short stacking energy: -74.388 Base-Backbone interact. energy: -0.001 local terms energy: -87.528733 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -246.085536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.085536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.085536 (E_RNA) where: Base-Base interactions energy: -163.320 where: short stacking energy: -69.063 Base-Backbone interact. energy: -0.934 local terms energy: -81.831099 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -243.723562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.723562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.737299 (E_RNA) where: Base-Base interactions energy: -160.255 where: short stacking energy: -66.183 Base-Backbone interact. energy: -0.239 local terms energy: -83.243701 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -237.620289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.620289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.753689 (E_RNA) where: Base-Base interactions energy: -155.011 where: short stacking energy: -63.330 Base-Backbone interact. energy: -0.076 local terms energy: -82.666144 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -159.868377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.868377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.908421 (E_RNA) where: Base-Base interactions energy: -92.407 where: short stacking energy: -40.353 Base-Backbone interact. energy: -1.685 local terms energy: -65.816050 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -7.728 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -167.545436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.545436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.545436 (E_RNA) where: Base-Base interactions energy: -106.434 where: short stacking energy: -47.047 Base-Backbone interact. energy: -0.217 local terms energy: -60.894735 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -147.766157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.766157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.766157 (E_RNA) where: Base-Base interactions energy: -91.081 where: short stacking energy: -44.708 Base-Backbone interact. energy: -0.033 local terms energy: -56.652662 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -147.395823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.395823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.429751 (E_RNA) where: Base-Base interactions energy: -79.578 where: short stacking energy: -36.442 Base-Backbone interact. energy: -0.772 local terms energy: -67.079408 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -120.921829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.921829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.509297 (E_RNA) where: Base-Base interactions energy: -67.670 where: short stacking energy: -33.740 Base-Backbone interact. energy: -0.085 local terms energy: -53.754419 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -252.970416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.970416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.028220 (E_RNA) where: Base-Base interactions energy: -161.459 where: short stacking energy: -77.990 Base-Backbone interact. energy: 0.391 local terms energy: -91.960497 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -252.962158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.962158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.988503 (E_RNA) where: Base-Base interactions energy: -170.251 where: short stacking energy: -78.685 Base-Backbone interact. energy: -0.006 local terms energy: -82.731738 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -247.652124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.652124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.674824 (E_RNA) where: Base-Base interactions energy: -165.301 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.006 local terms energy: -82.367864 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -244.132124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.132124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.330832 (E_RNA) where: Base-Base interactions energy: -155.779 where: short stacking energy: -66.733 Base-Backbone interact. energy: -1.851 local terms energy: -86.701558 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -23.003 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: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -235.040047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.040047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.130565 (E_RNA) where: Base-Base interactions energy: -153.236 where: short stacking energy: -63.326 Base-Backbone interact. energy: -0.145 local terms energy: -81.750423 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -175.821590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.821590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.821590 (E_RNA) where: Base-Base interactions energy: -106.116 where: short stacking energy: -53.355 Base-Backbone interact. energy: -0.101 local terms energy: -69.604992 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -171.581569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.581569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.754820 (E_RNA) where: Base-Base interactions energy: -105.464 where: short stacking energy: -47.594 Base-Backbone interact. energy: -0.012 local terms energy: -66.279072 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -12.701 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -139.135885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.135885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.221885 (E_RNA) where: Base-Base interactions energy: -84.986 where: short stacking energy: -42.043 Base-Backbone interact. energy: -0.421 local terms energy: -53.814893 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -6.295 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -150.742193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.742193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.775625 (E_RNA) where: Base-Base interactions energy: -98.816 where: short stacking energy: -42.651 Base-Backbone interact. energy: -0.302 local terms energy: -51.657526 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -8.228 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -138.439375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.439375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.439375 (E_RNA) where: Base-Base interactions energy: -83.104 where: short stacking energy: -38.013 Base-Backbone interact. energy: -0.010 local terms energy: -55.325230 where: bonds (distance) C4'-P energy: -10.585 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -9.197 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -10.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -258.122693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.122693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.149902 (E_RNA) where: Base-Base interactions energy: -170.943 where: short stacking energy: -72.716 Base-Backbone interact. energy: -0.372 local terms energy: -86.835277 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -251.867325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.867325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.908472 (E_RNA) where: Base-Base interactions energy: -165.271 where: short stacking energy: -74.065 Base-Backbone interact. energy: -0.012 local terms energy: -86.625239 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -252.229229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.229229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.229229 (E_RNA) where: Base-Base interactions energy: -163.486 where: short stacking energy: -68.675 Base-Backbone interact. energy: -0.001 local terms energy: -88.742994 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -247.925110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.925110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.925110 (E_RNA) where: Base-Base interactions energy: -164.688 where: short stacking energy: -73.703 Base-Backbone interact. energy: -0.622 local terms energy: -82.614834 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -237.557839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.557839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.666558 (E_RNA) where: Base-Base interactions energy: -160.042 where: short stacking energy: -66.226 Base-Backbone interact. energy: -0.001 local terms energy: -77.623066 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -196.470435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.470435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.643693 (E_RNA) where: Base-Base interactions energy: -124.937 where: short stacking energy: -51.330 Base-Backbone interact. energy: -0.003 local terms energy: -71.703144 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -156.924610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.924610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.924610 (E_RNA) where: Base-Base interactions energy: -87.676 where: short stacking energy: -45.297 Base-Backbone interact. energy: -0.144 local terms energy: -69.105339 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -133.719234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.719234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.747694 (E_RNA) where: Base-Base interactions energy: -75.243 where: short stacking energy: -35.544 Base-Backbone interact. energy: -0.073 local terms energy: -58.431262 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -149.448334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.448334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.459986 (E_RNA) where: Base-Base interactions energy: -91.397 where: short stacking energy: -42.149 Base-Backbone interact. energy: -0.172 local terms energy: -57.890625 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -8.543 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -137.691524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.691524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.802681 (E_RNA) where: Base-Base interactions energy: -75.949 where: short stacking energy: -37.915 Base-Backbone interact. energy: -0.131 local terms energy: -61.723102 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -254.158912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.158912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.188239 (E_RNA) where: Base-Base interactions energy: -167.235 where: short stacking energy: -77.300 Base-Backbone interact. energy: -0.698 local terms energy: -86.255228 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -249.992765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.992765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.994197 (E_RNA) where: Base-Base interactions energy: -172.486 where: short stacking energy: -73.173 Base-Backbone interact. energy: -0.290 local terms energy: -77.217618 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -21.991 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: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -252.422950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.422950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.443986 (E_RNA) where: Base-Base interactions energy: -172.565 where: short stacking energy: -66.634 Base-Backbone interact. energy: -0.575 local terms energy: -79.304274 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -243.091272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.091272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.190975 (E_RNA) where: Base-Base interactions energy: -161.332 where: short stacking energy: -68.168 Base-Backbone interact. energy: -0.305 local terms energy: -81.553554 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -242.909018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.909018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.919699 (E_RNA) where: Base-Base interactions energy: -163.572 where: short stacking energy: -70.288 Base-Backbone interact. energy: -0.483 local terms energy: -78.864971 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -202.864787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.864787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.894035 (E_RNA) where: Base-Base interactions energy: -125.137 where: short stacking energy: -50.145 Base-Backbone interact. energy: -0.065 local terms energy: -77.692014 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -172.621644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.621644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.724750 (E_RNA) where: Base-Base interactions energy: -104.198 where: short stacking energy: -44.727 Base-Backbone interact. energy: -1.855 local terms energy: -66.670972 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -10.385 flat angles P-C4'-P energy: -4.145 tors. eta vs tors. theta energy: -15.214 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -146.996293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.996293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.077365 (E_RNA) where: Base-Base interactions energy: -81.346 where: short stacking energy: -35.544 Base-Backbone interact. energy: -0.574 local terms energy: -65.157477 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -135.880766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.880766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.091923 (E_RNA) where: Base-Base interactions energy: -81.771 where: short stacking energy: -43.247 Base-Backbone interact. energy: -0.172 local terms energy: -54.148966 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -8.524 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -7.454 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -152.591964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.591964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.618361 (E_RNA) where: Base-Base interactions energy: -100.954 where: short stacking energy: -49.215 Base-Backbone interact. energy: 0.607 local terms energy: -52.272005 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -259.628936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.628936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.732633 (E_RNA) where: Base-Base interactions energy: -168.164 where: short stacking energy: -76.073 Base-Backbone interact. energy: -0.001 local terms energy: -91.567587 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -254.317565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.317565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.333733 (E_RNA) where: Base-Base interactions energy: -167.892 where: short stacking energy: -76.282 Base-Backbone interact. energy: -1.004 local terms energy: -85.437681 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -240.885011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.885011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.896916 (E_RNA) where: Base-Base interactions energy: -161.928 where: short stacking energy: -72.990 Base-Backbone interact. energy: -0.021 local terms energy: -78.948712 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -242.333269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.333269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.436340 (E_RNA) where: Base-Base interactions energy: -161.878 where: short stacking energy: -73.008 Base-Backbone interact. energy: -0.906 local terms energy: -79.651851 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -227.945480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.945480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.067473 (E_RNA) where: Base-Base interactions energy: -148.682 where: short stacking energy: -62.087 Base-Backbone interact. energy: -0.154 local terms energy: -79.232048 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -164.481049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.481049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.498850 (E_RNA) where: Base-Base interactions energy: -106.833 where: short stacking energy: -43.499 Base-Backbone interact. energy: -0.680 local terms energy: -56.985246 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -5.553 tors. eta vs tors. theta energy: -8.383 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -174.534818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.534818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.555582 (E_RNA) where: Base-Base interactions energy: -102.404 where: short stacking energy: -51.963 Base-Backbone interact. energy: -1.078 local terms energy: -71.073455 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -161.092534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.092534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.148718 (E_RNA) where: Base-Base interactions energy: -98.052 where: short stacking energy: -41.305 Base-Backbone interact. energy: -0.414 local terms energy: -62.683034 where: bonds (distance) C4'-P energy: -9.389 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -139.607606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.607606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.607606 (E_RNA) where: Base-Base interactions energy: -81.292 where: short stacking energy: -38.721 Base-Backbone interact. energy: -0.063 local terms energy: -58.252839 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -133.267257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.267257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.421762 (E_RNA) where: Base-Base interactions energy: -77.534 where: short stacking energy: -37.299 Base-Backbone interact. energy: 1.418 local terms energy: -57.305540 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -9.575 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -262.817609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.817609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.876483 (E_RNA) where: Base-Base interactions energy: -174.576 where: short stacking energy: -75.616 Base-Backbone interact. energy: -0.269 local terms energy: -88.031815 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -256.079080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.079080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.079080 (E_RNA) where: Base-Base interactions energy: -170.262 where: short stacking energy: -76.417 Base-Backbone interact. energy: -0.018 local terms energy: -85.798929 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -247.959576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.959576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.979791 (E_RNA) where: Base-Base interactions energy: -168.847 where: short stacking energy: -71.737 Base-Backbone interact. energy: -0.049 local terms energy: -79.083068 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -253.312031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.312031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.312031 (E_RNA) where: Base-Base interactions energy: -165.821 where: short stacking energy: -77.288 Base-Backbone interact. energy: -0.382 local terms energy: -87.108780 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -25.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -230.706997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.706997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.782397 (E_RNA) where: Base-Base interactions energy: -148.900 where: short stacking energy: -69.492 Base-Backbone interact. energy: -0.065 local terms energy: -81.817334 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -189.627488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.627488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.643477 (E_RNA) where: Base-Base interactions energy: -113.928 where: short stacking energy: -57.381 Base-Backbone interact. energy: -0.011 local terms energy: -75.704047 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -137.078281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.078281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.078281 (E_RNA) where: Base-Base interactions energy: -85.416 where: short stacking energy: -33.653 Base-Backbone interact. energy: -0.162 local terms energy: -51.500677 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: 3.302 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -179.335128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.335128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.335128 (E_RNA) where: Base-Base interactions energy: -109.980 where: short stacking energy: -47.009 Base-Backbone interact. energy: 0.078 local terms energy: -69.433401 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -133.971992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.971992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.140708 (E_RNA) where: Base-Base interactions energy: -87.221 where: short stacking energy: -37.077 Base-Backbone interact. energy: -0.766 local terms energy: -46.154097 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -8.931 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: 1.437 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -123.579877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.579877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.629660 (E_RNA) where: Base-Base interactions energy: -71.134 where: short stacking energy: -35.890 Base-Backbone interact. energy: -0.705 local terms energy: -51.790131 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -253.004612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.004612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.004612 (E_RNA) where: Base-Base interactions energy: -171.312 where: short stacking energy: -76.298 Base-Backbone interact. energy: -0.001 local terms energy: -81.692503 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -257.078076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.078076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.107424 (E_RNA) where: Base-Base interactions energy: -169.509 where: short stacking energy: -74.127 Base-Backbone interact. energy: -0.272 local terms energy: -87.326594 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -247.402840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.402840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.415423 (E_RNA) where: Base-Base interactions energy: -161.888 where: short stacking energy: -71.925 Base-Backbone interact. energy: -0.432 local terms energy: -85.095457 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -248.224664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.224664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.230270 (E_RNA) where: Base-Base interactions energy: -164.586 where: short stacking energy: -75.037 Base-Backbone interact. energy: -0.099 local terms energy: -83.544973 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -199.739375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.739375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.739375 (E_RNA) where: Base-Base interactions energy: -130.079 where: short stacking energy: -61.448 Base-Backbone interact. energy: -0.454 local terms energy: -69.206577 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -231.089648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.089648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.214014 (E_RNA) where: Base-Base interactions energy: -146.356 where: short stacking energy: -70.974 Base-Backbone interact. energy: -0.010 local terms energy: -84.847242 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -25.540 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: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -157.230910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.230910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.245426 (E_RNA) where: Base-Base interactions energy: -92.420 where: short stacking energy: -40.572 Base-Backbone interact. energy: -0.204 local terms energy: -64.621584 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -8.626 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -142.622612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.622612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.622612 (E_RNA) where: Base-Base interactions energy: -85.915 where: short stacking energy: -39.361 Base-Backbone interact. energy: -0.068 local terms energy: -56.639180 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -125.776137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.776137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.025023 (E_RNA) where: Base-Base interactions energy: -71.334 where: short stacking energy: -43.264 Base-Backbone interact. energy: -0.137 local terms energy: -54.554407 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -133.902845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.902845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.306698 (E_RNA) where: Base-Base interactions energy: -82.537 where: short stacking energy: -38.911 Base-Backbone interact. energy: -0.113 local terms energy: -51.656454 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -11.788 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -5.364 tors. eta vs tors. theta energy: -7.451 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: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -257.818248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.818248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.832349 (E_RNA) where: Base-Base interactions energy: -168.699 where: short stacking energy: -79.733 Base-Backbone interact. energy: -0.014 local terms energy: -89.119953 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -248.613302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.613302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.662684 (E_RNA) where: Base-Base interactions energy: -164.374 where: short stacking energy: -73.550 Base-Backbone interact. energy: -0.001 local terms energy: -84.288187 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -249.539925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.539925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.621368 (E_RNA) where: Base-Base interactions energy: -166.966 where: short stacking energy: -70.204 Base-Backbone interact. energy: -0.340 local terms energy: -82.315266 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -237.070158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.070158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.134112 (E_RNA) where: Base-Base interactions energy: -155.150 where: short stacking energy: -62.817 Base-Backbone interact. energy: -0.197 local terms energy: -81.787601 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -198.751268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.751268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.808901 (E_RNA) where: Base-Base interactions energy: -124.509 where: short stacking energy: -59.452 Base-Backbone interact. energy: -0.037 local terms energy: -74.263001 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -189.553601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.553601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.554340 (E_RNA) where: Base-Base interactions energy: -124.330 where: short stacking energy: -52.492 Base-Backbone interact. energy: -0.115 local terms energy: -65.108940 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -8.044 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -14.691 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -158.244946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.244946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.279044 (E_RNA) where: Base-Base interactions energy: -95.763 where: short stacking energy: -50.901 Base-Backbone interact. energy: -0.035 local terms energy: -62.480611 where: bonds (distance) C4'-P energy: -10.590 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -10.212 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -151.577985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.577985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.578522 (E_RNA) where: Base-Base interactions energy: -91.044 where: short stacking energy: -44.738 Base-Backbone interact. energy: 0.392 local terms energy: -60.926675 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -9.061 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -141.296864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.296864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.333444 (E_RNA) where: Base-Base interactions energy: -88.059 where: short stacking energy: -36.106 Base-Backbone interact. energy: 1.402 local terms energy: -54.676742 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -8.859 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -130.180603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.180603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.182752 (E_RNA) where: Base-Base interactions energy: -74.045 where: short stacking energy: -34.365 Base-Backbone interact. energy: -0.505 local terms energy: -55.633340 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -261.887140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.887140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.948221 (E_RNA) where: Base-Base interactions energy: -170.712 where: short stacking energy: -73.108 Base-Backbone interact. energy: -1.477 local terms energy: -89.758888 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -262.087735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.087735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.087735 (E_RNA) where: Base-Base interactions energy: -179.429 where: short stacking energy: -74.726 Base-Backbone interact. energy: -0.014 local terms energy: -82.644605 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -254.070885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.070885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.102411 (E_RNA) where: Base-Base interactions energy: -167.455 where: short stacking energy: -74.277 Base-Backbone interact. energy: -0.335 local terms energy: -86.312622 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -236.831341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.831341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.836587 (E_RNA) where: Base-Base interactions energy: -160.102 where: short stacking energy: -70.680 Base-Backbone interact. energy: -0.058 local terms energy: -76.675926 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -10.333 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -179.478208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.478208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.600562 (E_RNA) where: Base-Base interactions energy: -116.057 where: short stacking energy: -56.637 Base-Backbone interact. energy: -0.098 local terms energy: -63.445082 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -165.133972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.133972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.171038 (E_RNA) where: Base-Base interactions energy: -93.658 where: short stacking energy: -52.159 Base-Backbone interact. energy: 0.010 local terms energy: -71.523157 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -171.404458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.404458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.414068 (E_RNA) where: Base-Base interactions energy: -99.964 where: short stacking energy: -44.761 Base-Backbone interact. energy: -0.133 local terms energy: -71.317662 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -144.800279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.800279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.855747 (E_RNA) where: Base-Base interactions energy: -88.781 where: short stacking energy: -43.316 Base-Backbone interact. energy: 1.737 local terms energy: -57.811248 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -142.694273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.694273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.721760 (E_RNA) where: Base-Base interactions energy: -83.636 where: short stacking energy: -31.363 Base-Backbone interact. energy: -0.151 local terms energy: -58.934680 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -134.655313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.655313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.830263 (E_RNA) where: Base-Base interactions energy: -73.929 where: short stacking energy: -33.645 Base-Backbone interact. energy: -0.585 local terms energy: -60.316080 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -10.498 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -253.382477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.382477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.426936 (E_RNA) where: Base-Base interactions energy: -168.063 where: short stacking energy: -72.842 Base-Backbone interact. energy: -0.435 local terms energy: -84.929137 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -252.020248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.020248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.029471 (E_RNA) where: Base-Base interactions energy: -164.319 where: short stacking energy: -68.364 Base-Backbone interact. energy: -0.195 local terms energy: -87.514884 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -249.669141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.669141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.671763 (E_RNA) where: Base-Base interactions energy: -166.683 where: short stacking energy: -68.237 Base-Backbone interact. energy: -0.012 local terms energy: -82.977325 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -248.710826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.710826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.710826 (E_RNA) where: Base-Base interactions energy: -170.756 where: short stacking energy: -74.594 Base-Backbone interact. energy: -0.643 local terms energy: -77.312047 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -10.935 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -165.259918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.259918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.334313 (E_RNA) where: Base-Base interactions energy: -101.179 where: short stacking energy: -43.931 Base-Backbone interact. energy: -0.322 local terms energy: -63.833847 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -167.028069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.028069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.028069 (E_RNA) where: Base-Base interactions energy: -103.785 where: short stacking energy: -51.715 Base-Backbone interact. energy: -1.218 local terms energy: -62.025709 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -10.442 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -152.081484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.081484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.343018 (E_RNA) where: Base-Base interactions energy: -86.841 where: short stacking energy: -34.583 Base-Backbone interact. energy: 0.055 local terms energy: -65.556367 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -130.504588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.504588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.504588 (E_RNA) where: Base-Base interactions energy: -74.410 where: short stacking energy: -33.692 Base-Backbone interact. energy: -0.116 local terms energy: -55.978588 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -134.002901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.002901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.233100 (E_RNA) where: Base-Base interactions energy: -75.103 where: short stacking energy: -36.296 Base-Backbone interact. energy: -1.193 local terms energy: -57.937412 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -3.860 tors. eta vs tors. theta energy: -5.678 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -144.618442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.618442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.623832 (E_RNA) where: Base-Base interactions energy: -95.130 where: short stacking energy: -45.201 Base-Backbone interact. energy: 0.862 local terms energy: -50.355242 where: bonds (distance) C4'-P energy: -7.242 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -254.236192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.236192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.236192 (E_RNA) where: Base-Base interactions energy: -171.239 where: short stacking energy: -76.339 Base-Backbone interact. energy: -0.148 local terms energy: -82.849312 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -252.186056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.186056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.186056 (E_RNA) where: Base-Base interactions energy: -172.281 where: short stacking energy: -67.659 Base-Backbone interact. energy: -0.047 local terms energy: -79.857984 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -10.545 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -250.342592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.342592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.342592 (E_RNA) where: Base-Base interactions energy: -162.284 where: short stacking energy: -68.249 Base-Backbone interact. energy: -0.002 local terms energy: -88.055777 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -247.385043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.385043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.436701 (E_RNA) where: Base-Base interactions energy: -163.581 where: short stacking energy: -77.524 Base-Backbone interact. energy: -0.000 local terms energy: -83.855119 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -181.864120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.864120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.864120 (E_RNA) where: Base-Base interactions energy: -114.377 where: short stacking energy: -43.589 Base-Backbone interact. energy: -0.681 local terms energy: -66.805210 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -171.508795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.508795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.603425 (E_RNA) where: Base-Base interactions energy: -107.381 where: short stacking energy: -53.080 Base-Backbone interact. energy: -0.065 local terms energy: -64.157071 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -11.125 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -148.751131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.751131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.833684 (E_RNA) where: Base-Base interactions energy: -84.129 where: short stacking energy: -41.204 Base-Backbone interact. energy: -0.132 local terms energy: -64.572102 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -12.021 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -141.171239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.171239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.171239 (E_RNA) where: Base-Base interactions energy: -90.674 where: short stacking energy: -41.360 Base-Backbone interact. energy: -0.218 local terms energy: -50.278602 where: bonds (distance) C4'-P energy: -8.843 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -10.817 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -142.794435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.794435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.902370 (E_RNA) where: Base-Base interactions energy: -83.270 where: short stacking energy: -41.034 Base-Backbone interact. energy: -0.153 local terms energy: -59.479600 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -146.334759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.334759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.368972 (E_RNA) where: Base-Base interactions energy: -86.349 where: short stacking energy: -33.413 Base-Backbone interact. energy: -0.050 local terms energy: -59.970494 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -256.976696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.976696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.982432 (E_RNA) where: Base-Base interactions energy: -167.521 where: short stacking energy: -71.648 Base-Backbone interact. energy: -0.095 local terms energy: -89.366665 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -256.063840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.063840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.063840 (E_RNA) where: Base-Base interactions energy: -169.348 where: short stacking energy: -74.317 Base-Backbone interact. energy: -0.669 local terms energy: -86.046815 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -249.057970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.057970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.057970 (E_RNA) where: Base-Base interactions energy: -164.199 where: short stacking energy: -69.153 Base-Backbone interact. energy: -0.410 local terms energy: -84.448317 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -20.981 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -246.470848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.470848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.481959 (E_RNA) where: Base-Base interactions energy: -165.131 where: short stacking energy: -66.930 Base-Backbone interact. energy: -1.423 local terms energy: -79.927746 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -211.193130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.193130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.215571 (E_RNA) where: Base-Base interactions energy: -136.124 where: short stacking energy: -61.026 Base-Backbone interact. energy: 0.001 local terms energy: -75.092177 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -18.373 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -186.755458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.755458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.755458 (E_RNA) where: Base-Base interactions energy: -116.643 where: short stacking energy: -53.672 Base-Backbone interact. energy: -0.142 local terms energy: -69.971099 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -158.073989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.073989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.143030 (E_RNA) where: Base-Base interactions energy: -93.680 where: short stacking energy: -38.071 Base-Backbone interact. energy: -0.147 local terms energy: -64.315871 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -156.333272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.333272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.455093 (E_RNA) where: Base-Base interactions energy: -88.414 where: short stacking energy: -36.831 Base-Backbone interact. energy: -0.024 local terms energy: -68.017429 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -140.431710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.431710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.522555 (E_RNA) where: Base-Base interactions energy: -80.511 where: short stacking energy: -40.782 Base-Backbone interact. energy: -1.254 local terms energy: -58.757608 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -135.397505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.397505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.747253 (E_RNA) where: Base-Base interactions energy: -75.011 where: short stacking energy: -43.389 Base-Backbone interact. energy: -0.187 local terms energy: -60.548934 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -8.558 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -12.021 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -262.653823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.653823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.698364 (E_RNA) where: Base-Base interactions energy: -168.837 where: short stacking energy: -72.283 Base-Backbone interact. energy: -0.078 local terms energy: -93.783562 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -24.473 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: 220 Temperature: 0.950000 Total energy: -253.381061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.381061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.381061 (E_RNA) where: Base-Base interactions energy: -172.145 where: short stacking energy: -75.205 Base-Backbone interact. energy: -0.002 local terms energy: -81.234434 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -251.850947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.850947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.898685 (E_RNA) where: Base-Base interactions energy: -169.382 where: short stacking energy: -70.131 Base-Backbone interact. energy: -0.010 local terms energy: -82.507047 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -241.698823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.698823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.782209 (E_RNA) where: Base-Base interactions energy: -157.272 where: short stacking energy: -64.059 Base-Backbone interact. energy: -0.015 local terms energy: -84.494940 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -175.434880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.434880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.729099 (E_RNA) where: Base-Base interactions energy: -110.485 where: short stacking energy: -41.429 Base-Backbone interact. energy: -0.296 local terms energy: -64.948646 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -8.698 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -233.607718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.607718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.730209 (E_RNA) where: Base-Base interactions energy: -150.506 where: short stacking energy: -65.439 Base-Backbone interact. energy: -0.003 local terms energy: -83.221145 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -21.054 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -157.708792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.708792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.708792 (E_RNA) where: Base-Base interactions energy: -96.925 where: short stacking energy: -51.450 Base-Backbone interact. energy: -0.285 local terms energy: -60.498670 where: bonds (distance) C4'-P energy: -10.259 bonds (distance) P-C4' energy: -11.524 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -169.909750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.909750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.021176 (E_RNA) where: Base-Base interactions energy: -106.151 where: short stacking energy: -46.075 Base-Backbone interact. energy: -0.338 local terms energy: -63.531902 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -10.139 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -135.376093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.376093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.381697 (E_RNA) where: Base-Base interactions energy: -79.674 where: short stacking energy: -40.335 Base-Backbone interact. energy: -0.237 local terms energy: -55.470006 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -2.984 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -11.555 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -136.109450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.109450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.129616 (E_RNA) where: Base-Base interactions energy: -85.899 where: short stacking energy: -45.245 Base-Backbone interact. energy: -0.353 local terms energy: -49.877449 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -8.988 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: -7.015 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -255.481976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.481976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.514214 (E_RNA) where: Base-Base interactions energy: -170.363 where: short stacking energy: -73.391 Base-Backbone interact. energy: -0.072 local terms energy: -85.078867 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -256.539497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.539497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.575104 (E_RNA) where: Base-Base interactions energy: -177.587 where: short stacking energy: -84.549 Base-Backbone interact. energy: -0.384 local terms energy: -78.603648 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -250.949496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.949496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.082993 (E_RNA) where: Base-Base interactions energy: -167.528 where: short stacking energy: -73.044 Base-Backbone interact. energy: -0.102 local terms energy: -83.453254 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -231.338482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.338482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.338482 (E_RNA) where: Base-Base interactions energy: -159.801 where: short stacking energy: -64.844 Base-Backbone interact. energy: -0.317 local terms energy: -71.220654 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -18.286 Dist. restrs. and SS energy: -0.000 (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: 221 Temperature: 1.100000 Total energy: -235.028384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.028384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.028384 (E_RNA) where: Base-Base interactions energy: -154.124 where: short stacking energy: -68.965 Base-Backbone interact. energy: -0.059 local terms energy: -80.845419 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -11.604 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -227.005694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.005694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.021004 (E_RNA) where: Base-Base interactions energy: -157.607 where: short stacking energy: -67.218 Base-Backbone interact. energy: -0.279 local terms energy: -69.135836 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -144.400041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.400041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.413816 (E_RNA) where: Base-Base interactions energy: -77.480 where: short stacking energy: -38.778 Base-Backbone interact. energy: -0.173 local terms energy: -66.760164 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -145.740921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.740921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.740921 (E_RNA) where: Base-Base interactions energy: -84.110 where: short stacking energy: -45.366 Base-Backbone interact. energy: -1.321 local terms energy: -60.309985 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -127.394204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.394204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.600802 (E_RNA) where: Base-Base interactions energy: -73.455 where: short stacking energy: -36.399 Base-Backbone interact. energy: 0.724 local terms energy: -54.869463 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -9.287 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -1.711 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: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -115.411528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.411528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.439215 (E_RNA) where: Base-Base interactions energy: -61.851 where: short stacking energy: -26.350 Base-Backbone interact. energy: -0.842 local terms energy: -52.745563 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -258.037877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.037877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.037877 (E_RNA) where: Base-Base interactions energy: -173.904 where: short stacking energy: -72.179 Base-Backbone interact. energy: 0.459 local terms energy: -84.593530 where: bonds (distance) C4'-P energy: -10.212 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -245.776171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.776171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.842841 (E_RNA) where: Base-Base interactions energy: -159.322 where: short stacking energy: -60.986 Base-Backbone interact. energy: -0.056 local terms energy: -86.465253 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -228.309132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.309132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.309132 (E_RNA) where: Base-Base interactions energy: -151.288 where: short stacking energy: -60.491 Base-Backbone interact. energy: 0.228 local terms energy: -77.249617 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -250.908183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.908183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.949138 (E_RNA) where: Base-Base interactions energy: -164.758 where: short stacking energy: -74.500 Base-Backbone interact. energy: -0.631 local terms energy: -85.559933 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -239.629811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.629811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.629811 (E_RNA) where: Base-Base interactions energy: -163.023 where: short stacking energy: -70.643 Base-Backbone interact. energy: -0.046 local terms energy: -76.560935 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -226.243692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.243692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.243692 (E_RNA) where: Base-Base interactions energy: -152.414 where: short stacking energy: -63.589 Base-Backbone interact. energy: -0.598 local terms energy: -73.231823 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -10.404 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -163.281225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.281225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.285932 (E_RNA) where: Base-Base interactions energy: -94.594 where: short stacking energy: -55.191 Base-Backbone interact. energy: -0.449 local terms energy: -68.242666 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -155.411833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.411833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.772442 (E_RNA) where: Base-Base interactions energy: -91.320 where: short stacking energy: -49.786 Base-Backbone interact. energy: -0.130 local terms energy: -64.322283 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -7.734 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -137.711979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.711979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.719930 (E_RNA) where: Base-Base interactions energy: -81.797 where: short stacking energy: -31.609 Base-Backbone interact. energy: -0.124 local terms energy: -55.798244 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -10.592 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -5.482 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -129.067949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.067949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.067949 (E_RNA) where: Base-Base interactions energy: -79.102 where: short stacking energy: -42.244 Base-Backbone interact. energy: -0.228 local terms energy: -49.737957 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -2.982 tors. eta vs tors. theta energy: -6.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -258.337202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.337202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.353183 (E_RNA) where: Base-Base interactions energy: -170.951 where: short stacking energy: -77.952 Base-Backbone interact. energy: -0.166 local terms energy: -87.235929 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -250.325133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.325133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.333586 (E_RNA) where: Base-Base interactions energy: -168.199 where: short stacking energy: -70.141 Base-Backbone interact. energy: -0.001 local terms energy: -82.133381 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -224.244071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.244071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.266655 (E_RNA) where: Base-Base interactions energy: -152.695 where: short stacking energy: -56.827 Base-Backbone interact. energy: 0.117 local terms energy: -71.689133 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -9.190 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -244.698635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.698635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.728057 (E_RNA) where: Base-Base interactions energy: -160.725 where: short stacking energy: -66.627 Base-Backbone interact. energy: -0.101 local terms energy: -83.902727 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -242.057681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.057681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.057681 (E_RNA) where: Base-Base interactions energy: -158.875 where: short stacking energy: -72.049 Base-Backbone interact. energy: -1.057 local terms energy: -82.125562 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -233.634039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.634039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.634724 (E_RNA) where: Base-Base interactions energy: -155.843 where: short stacking energy: -58.577 Base-Backbone interact. energy: -0.243 local terms energy: -77.549347 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -147.340946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.340946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.403717 (E_RNA) where: Base-Base interactions energy: -81.686 where: short stacking energy: -36.311 Base-Backbone interact. energy: -1.323 local terms energy: -64.394788 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -8.468 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -156.008339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.008339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.148175 (E_RNA) where: Base-Base interactions energy: -92.317 where: short stacking energy: -36.789 Base-Backbone interact. energy: 0.361 local terms energy: -64.191667 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -9.369 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -134.246924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.246924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.372203 (E_RNA) where: Base-Base interactions energy: -80.727 where: short stacking energy: -44.619 Base-Backbone interact. energy: -0.086 local terms energy: -53.559245 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -11.558 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -121.489902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.489902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.541578 (E_RNA) where: Base-Base interactions energy: -68.328 where: short stacking energy: -41.467 Base-Backbone interact. energy: 2.299 local terms energy: -55.513233 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -254.565003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.565003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.596306 (E_RNA) where: Base-Base interactions energy: -168.018 where: short stacking energy: -78.097 Base-Backbone interact. energy: -1.150 local terms energy: -85.429145 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -257.172349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.172349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.191576 (E_RNA) where: Base-Base interactions energy: -174.965 where: short stacking energy: -71.631 Base-Backbone interact. energy: -0.038 local terms energy: -82.189064 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -247.923237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.923237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.923237 (E_RNA) where: Base-Base interactions energy: -170.564 where: short stacking energy: -73.418 Base-Backbone interact. energy: -0.459 local terms energy: -76.900086 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -228.176100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.176100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.219921 (E_RNA) where: Base-Base interactions energy: -151.227 where: short stacking energy: -65.502 Base-Backbone interact. energy: -0.087 local terms energy: -76.906094 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -234.847442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.847442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.900393 (E_RNA) where: Base-Base interactions energy: -160.547 where: short stacking energy: -69.796 Base-Backbone interact. energy: -0.188 local terms energy: -74.165014 where: bonds (distance) C4'-P energy: -8.809 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -234.450753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.450753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.565172 (E_RNA) where: Base-Base interactions energy: -154.551 where: short stacking energy: -72.540 Base-Backbone interact. energy: -0.140 local terms energy: -79.873512 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -183.504572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.504572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.544335 (E_RNA) where: Base-Base interactions energy: -117.340 where: short stacking energy: -41.385 Base-Backbone interact. energy: -0.602 local terms energy: -65.602135 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -154.077705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.077705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.157204 (E_RNA) where: Base-Base interactions energy: -89.467 where: short stacking energy: -37.913 Base-Backbone interact. energy: -0.045 local terms energy: -64.645502 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -144.970177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.970177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.023539 (E_RNA) where: Base-Base interactions energy: -81.523 where: short stacking energy: -41.992 Base-Backbone interact. energy: -0.363 local terms energy: -63.137729 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -5.036 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -131.946240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.946240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.044641 (E_RNA) where: Base-Base interactions energy: -85.816 where: short stacking energy: -42.661 Base-Backbone interact. energy: -0.394 local terms energy: -45.834010 where: bonds (distance) C4'-P energy: -8.752 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -3.488 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -255.349705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.349705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.583016 (E_RNA) where: Base-Base interactions energy: -168.464 where: short stacking energy: -74.054 Base-Backbone interact. energy: -0.003 local terms energy: -87.116795 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -248.448383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.448383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.457186 (E_RNA) where: Base-Base interactions energy: -163.234 where: short stacking energy: -73.217 Base-Backbone interact. energy: -0.292 local terms energy: -84.931580 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -241.696858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.696858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.696858 (E_RNA) where: Base-Base interactions energy: -159.525 where: short stacking energy: -72.067 Base-Backbone interact. energy: -0.018 local terms energy: -82.154784 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -240.007452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.007452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.010897 (E_RNA) where: Base-Base interactions energy: -161.239 where: short stacking energy: -69.799 Base-Backbone interact. energy: -0.007 local terms energy: -78.764728 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -19.744 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -235.383840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.383840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.383840 (E_RNA) where: Base-Base interactions energy: -162.283 where: short stacking energy: -63.265 Base-Backbone interact. energy: -0.001 local terms energy: -73.100332 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -11.403 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -240.581101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.581101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.665558 (E_RNA) where: Base-Base interactions energy: -161.126 where: short stacking energy: -69.246 Base-Backbone interact. energy: -0.058 local terms energy: -79.481343 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -11.447 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -148.361165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.361165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.361165 (E_RNA) where: Base-Base interactions energy: -84.519 where: short stacking energy: -41.552 Base-Backbone interact. energy: -0.788 local terms energy: -63.054972 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -11.271 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -165.667223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.667223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.667223 (E_RNA) where: Base-Base interactions energy: -106.177 where: short stacking energy: -42.834 Base-Backbone interact. energy: 0.580 local terms energy: -60.070158 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -11.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -143.603166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.603166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.619407 (E_RNA) where: Base-Base interactions energy: -85.481 where: short stacking energy: -35.622 Base-Backbone interact. energy: -0.956 local terms energy: -57.182517 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -125.732277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.732277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.739728 (E_RNA) where: Base-Base interactions energy: -68.538 where: short stacking energy: -29.635 Base-Backbone interact. energy: 0.796 local terms energy: -57.998018 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: 1.235 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -256.100752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.100752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.100752 (E_RNA) where: Base-Base interactions energy: -169.098 where: short stacking energy: -70.397 Base-Backbone interact. energy: -0.122 local terms energy: -86.880588 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -249.995049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.995049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.995049 (E_RNA) where: Base-Base interactions energy: -163.135 where: short stacking energy: -73.759 Base-Backbone interact. energy: -0.607 local terms energy: -86.252609 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -246.173326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.173326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.173326 (E_RNA) where: Base-Base interactions energy: -161.978 where: short stacking energy: -69.927 Base-Backbone interact. energy: -0.005 local terms energy: -84.189699 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -240.182271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.182271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.182271 (E_RNA) where: Base-Base interactions energy: -160.285 where: short stacking energy: -72.773 Base-Backbone interact. energy: -0.498 local terms energy: -79.399811 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -241.559150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.559150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.559150 (E_RNA) where: Base-Base interactions energy: -158.808 where: short stacking energy: -66.722 Base-Backbone interact. energy: -0.631 local terms energy: -82.120119 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -217.131775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.131775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.131775 (E_RNA) where: Base-Base interactions energy: -150.712 where: short stacking energy: -56.880 Base-Backbone interact. energy: -0.177 local terms energy: -66.242649 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -10.518 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -167.631049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.631049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.656555 (E_RNA) where: Base-Base interactions energy: -102.269 where: short stacking energy: -39.762 Base-Backbone interact. energy: -0.109 local terms energy: -65.278517 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -9.411 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -11.577 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -137.139696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.139696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.286764 (E_RNA) where: Base-Base interactions energy: -69.655 where: short stacking energy: -40.395 Base-Backbone interact. energy: -0.204 local terms energy: -67.428676 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -9.749 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -146.641090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.641090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.775791 (E_RNA) where: Base-Base interactions energy: -87.979 where: short stacking energy: -40.420 Base-Backbone interact. energy: -0.201 local terms energy: -58.595693 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -137.498813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.498813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.531417 (E_RNA) where: Base-Base interactions energy: -85.362 where: short stacking energy: -41.644 Base-Backbone interact. energy: -0.084 local terms energy: -52.085862 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -4.234 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -252.889856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.889856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.944380 (E_RNA) where: Base-Base interactions energy: -165.328 where: short stacking energy: -75.971 Base-Backbone interact. energy: -0.279 local terms energy: -87.337004 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -24.310 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -257.070306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.070306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.098660 (E_RNA) where: Base-Base interactions energy: -170.207 where: short stacking energy: -70.838 Base-Backbone interact. energy: -0.353 local terms energy: -86.539124 where: bonds (distance) C4'-P energy: -10.544 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -248.455542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.455542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.455542 (E_RNA) where: Base-Base interactions energy: -168.448 where: short stacking energy: -67.395 Base-Backbone interact. energy: -0.703 local terms energy: -79.305237 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -252.875475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.875475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.901031 (E_RNA) where: Base-Base interactions energy: -163.864 where: short stacking energy: -68.900 Base-Backbone interact. energy: -0.206 local terms energy: -88.830813 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -240.387941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.387941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.450636 (E_RNA) where: Base-Base interactions energy: -156.449 where: short stacking energy: -67.619 Base-Backbone interact. energy: -0.018 local terms energy: -83.982804 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -228.143615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.143615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.215459 (E_RNA) where: Base-Base interactions energy: -149.582 where: short stacking energy: -63.093 Base-Backbone interact. energy: -0.966 local terms energy: -77.667308 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -160.647696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.647696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.655145 (E_RNA) where: Base-Base interactions energy: -99.167 where: short stacking energy: -43.828 Base-Backbone interact. energy: -0.375 local terms energy: -61.112819 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -162.075445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.075445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.205293 (E_RNA) where: Base-Base interactions energy: -87.284 where: short stacking energy: -41.962 Base-Backbone interact. energy: -0.448 local terms energy: -74.473611 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -10.433 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -143.443264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.443264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.546193 (E_RNA) where: Base-Base interactions energy: -76.505 where: short stacking energy: -36.375 Base-Backbone interact. energy: -0.033 local terms energy: -67.008444 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -135.364863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.364863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.413476 (E_RNA) where: Base-Base interactions energy: -84.081 where: short stacking energy: -35.166 Base-Backbone interact. energy: -0.224 local terms energy: -51.107778 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -258.541759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.541759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.565520 (E_RNA) where: Base-Base interactions energy: -172.700 where: short stacking energy: -79.359 Base-Backbone interact. energy: -0.003 local terms energy: -85.863138 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -251.244543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.244543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.244543 (E_RNA) where: Base-Base interactions energy: -169.034 where: short stacking energy: -73.070 Base-Backbone interact. energy: -1.032 local terms energy: -81.178593 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -252.034802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.034802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.090165 (E_RNA) where: Base-Base interactions energy: -170.351 where: short stacking energy: -77.801 Base-Backbone interact. energy: -0.001 local terms energy: -81.738505 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -241.835287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.835287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.860158 (E_RNA) where: Base-Base interactions energy: -163.336 where: short stacking energy: -72.973 Base-Backbone interact. energy: -0.075 local terms energy: -78.449576 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -234.775349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.775349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.775349 (E_RNA) where: Base-Base interactions energy: -149.560 where: short stacking energy: -70.291 Base-Backbone interact. energy: -0.000 local terms energy: -85.215362 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -238.559858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.559858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.573084 (E_RNA) where: Base-Base interactions energy: -159.543 where: short stacking energy: -70.452 Base-Backbone interact. energy: -0.084 local terms energy: -78.946070 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -153.390228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.390228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.484065 (E_RNA) where: Base-Base interactions energy: -98.162 where: short stacking energy: -41.388 Base-Backbone interact. energy: 0.983 local terms energy: -56.305892 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -7.186 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -7.455 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -162.892496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.892496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.894973 (E_RNA) where: Base-Base interactions energy: -98.783 where: short stacking energy: -38.698 Base-Backbone interact. energy: -0.196 local terms energy: -63.915094 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -133.896381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.896381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.041025 (E_RNA) where: Base-Base interactions energy: -82.636 where: short stacking energy: -35.102 Base-Backbone interact. energy: -0.470 local terms energy: -50.935521 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -8.709 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -138.032400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.032400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.032400 (E_RNA) where: Base-Base interactions energy: -86.096 where: short stacking energy: -39.025 Base-Backbone interact. energy: -0.098 local terms energy: -51.838857 where: bonds (distance) C4'-P energy: -9.865 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -9.295 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -260.744053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.744053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.750779 (E_RNA) where: Base-Base interactions energy: -174.936 where: short stacking energy: -75.276 Base-Backbone interact. energy: -0.000 local terms energy: -85.814667 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -253.220713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.220713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.283479 (E_RNA) where: Base-Base interactions energy: -166.690 where: short stacking energy: -70.087 Base-Backbone interact. energy: -0.099 local terms energy: -86.494352 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -247.565290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.565290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.676341 (E_RNA) where: Base-Base interactions energy: -166.583 where: short stacking energy: -69.423 Base-Backbone interact. energy: -0.000 local terms energy: -81.092688 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -250.739326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.739326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.813070 (E_RNA) where: Base-Base interactions energy: -166.294 where: short stacking energy: -76.282 Base-Backbone interact. energy: 0.313 local terms energy: -84.831810 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -237.272171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.272171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.272171 (E_RNA) where: Base-Base interactions energy: -156.752 where: short stacking energy: -68.720 Base-Backbone interact. energy: -0.072 local terms energy: -80.447847 where: bonds (distance) C4'-P energy: -9.953 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -204.182669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.182669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.277250 (E_RNA) where: Base-Base interactions energy: -131.026 where: short stacking energy: -57.938 Base-Backbone interact. energy: -0.040 local terms energy: -73.210999 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -3.789 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -149.243823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.243823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.243823 (E_RNA) where: Base-Base interactions energy: -83.945 where: short stacking energy: -36.377 Base-Backbone interact. energy: 0.591 local terms energy: -65.889550 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -151.379211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.379211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.402538 (E_RNA) where: Base-Base interactions energy: -85.721 where: short stacking energy: -43.130 Base-Backbone interact. energy: -0.334 local terms energy: -65.347158 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -153.923870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.923870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.998604 (E_RNA) where: Base-Base interactions energy: -87.413 where: short stacking energy: -52.551 Base-Backbone interact. energy: -0.811 local terms energy: -65.775210 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -144.741742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.741742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.108184 (E_RNA) where: Base-Base interactions energy: -83.925 where: short stacking energy: -50.883 Base-Backbone interact. energy: -0.010 local terms energy: -61.172928 where: bonds (distance) C4'-P energy: -10.058 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -13.705 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: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -253.602041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.602041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.608254 (E_RNA) where: Base-Base interactions energy: -164.630 where: short stacking energy: -77.131 Base-Backbone interact. energy: -0.230 local terms energy: -88.748305 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -254.772536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.772536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.786625 (E_RNA) where: Base-Base interactions energy: -176.572 where: short stacking energy: -72.446 Base-Backbone interact. energy: -0.001 local terms energy: -78.214230 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -253.351013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.351013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.401175 (E_RNA) where: Base-Base interactions energy: -170.895 where: short stacking energy: -72.668 Base-Backbone interact. energy: -0.103 local terms energy: -82.402887 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -251.789458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.789458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.819768 (E_RNA) where: Base-Base interactions energy: -164.554 where: short stacking energy: -71.567 Base-Backbone interact. energy: -0.002 local terms energy: -87.263410 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -205.378149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.378149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.378149 (E_RNA) where: Base-Base interactions energy: -136.850 where: short stacking energy: -65.610 Base-Backbone interact. energy: 0.828 local terms energy: -69.356117 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -204.430704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.430704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.430704 (E_RNA) where: Base-Base interactions energy: -129.994 where: short stacking energy: -53.137 Base-Backbone interact. energy: -0.001 local terms energy: -74.436360 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -147.865135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.865135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.927837 (E_RNA) where: Base-Base interactions energy: -85.872 where: short stacking energy: -33.549 Base-Backbone interact. energy: -0.164 local terms energy: -61.891807 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -154.072752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.072752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.087818 (E_RNA) where: Base-Base interactions energy: -96.733 where: short stacking energy: -48.434 Base-Backbone interact. energy: -0.314 local terms energy: -57.040577 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -7.172 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -142.841252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.841252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.891194 (E_RNA) where: Base-Base interactions energy: -80.032 where: short stacking energy: -37.058 Base-Backbone interact. energy: -1.231 local terms energy: -61.628666 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -134.392595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.392595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.536810 (E_RNA) where: Base-Base interactions energy: -74.078 where: short stacking energy: -32.478 Base-Backbone interact. energy: -0.080 local terms energy: -60.378912 where: bonds (distance) C4'-P energy: -8.018 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -253.753664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.753664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.753664 (E_RNA) where: Base-Base interactions energy: -166.892 where: short stacking energy: -66.087 Base-Backbone interact. energy: -0.613 local terms energy: -86.248125 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -252.025226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.025226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.025226 (E_RNA) where: Base-Base interactions energy: -168.300 where: short stacking energy: -74.570 Base-Backbone interact. energy: -0.003 local terms energy: -83.722236 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -249.932417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.932417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.932417 (E_RNA) where: Base-Base interactions energy: -165.087 where: short stacking energy: -69.789 Base-Backbone interact. energy: -0.100 local terms energy: -84.745410 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -244.151771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.151771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.200521 (E_RNA) where: Base-Base interactions energy: -157.657 where: short stacking energy: -64.752 Base-Backbone interact. energy: -0.053 local terms energy: -86.490352 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -244.222506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.222506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.222506 (E_RNA) where: Base-Base interactions energy: -160.890 where: short stacking energy: -76.847 Base-Backbone interact. energy: -0.589 local terms energy: -82.743610 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -175.257564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.257564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.257564 (E_RNA) where: Base-Base interactions energy: -108.314 where: short stacking energy: -44.379 Base-Backbone interact. energy: -0.048 local terms energy: -66.895508 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -155.086498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.086498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.150026 (E_RNA) where: Base-Base interactions energy: -88.737 where: short stacking energy: -43.232 Base-Backbone interact. energy: 0.202 local terms energy: -66.615074 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -10.361 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -151.381590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.381590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.381590 (E_RNA) where: Base-Base interactions energy: -88.959 where: short stacking energy: -48.981 Base-Backbone interact. energy: -0.009 local terms energy: -62.412951 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -9.649 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: -14.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -162.569623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.569623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.594414 (E_RNA) where: Base-Base interactions energy: -91.535 where: short stacking energy: -40.927 Base-Backbone interact. energy: -0.336 local terms energy: -70.722992 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -9.749 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -127.544425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.544425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.429300 (E_RNA) where: Base-Base interactions energy: -72.001 where: short stacking energy: -31.757 Base-Backbone interact. energy: 0.850 local terms energy: -57.278639 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -6.417 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: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -258.016555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.016555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.016555 (E_RNA) where: Base-Base interactions energy: -169.786 where: short stacking energy: -73.616 Base-Backbone interact. energy: -0.009 local terms energy: -88.221581 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -248.607053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.607053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.640775 (E_RNA) where: Base-Base interactions energy: -161.961 where: short stacking energy: -66.905 Base-Backbone interact. energy: -0.274 local terms energy: -86.405255 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -240.394421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.394421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.394421 (E_RNA) where: Base-Base interactions energy: -157.878 where: short stacking energy: -67.485 Base-Backbone interact. energy: -0.086 local terms energy: -82.430581 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -240.064673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.064673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.200006 (E_RNA) where: Base-Base interactions energy: -166.123 where: short stacking energy: -72.236 Base-Backbone interact. energy: -0.034 local terms energy: -74.043552 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -23.115 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: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -239.236251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.236251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.236251 (E_RNA) where: Base-Base interactions energy: -165.388 where: short stacking energy: -77.131 Base-Backbone interact. energy: -0.752 local terms energy: -73.096188 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -163.213815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.213815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.234157 (E_RNA) where: Base-Base interactions energy: -93.798 where: short stacking energy: -52.017 Base-Backbone interact. energy: -0.443 local terms energy: -68.993649 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -147.631814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.631814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.686874 (E_RNA) where: Base-Base interactions energy: -83.087 where: short stacking energy: -29.609 Base-Backbone interact. energy: -0.281 local terms energy: -64.318368 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -151.769864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.769864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.945405 (E_RNA) where: Base-Base interactions energy: -96.073 where: short stacking energy: -41.483 Base-Backbone interact. energy: -0.140 local terms energy: -55.732270 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -139.937379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.937379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.981288 (E_RNA) where: Base-Base interactions energy: -83.923 where: short stacking energy: -41.499 Base-Backbone interact. energy: -0.367 local terms energy: -55.690979 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -131.897166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.897166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.979161 (E_RNA) where: Base-Base interactions energy: -75.377 where: short stacking energy: -35.964 Base-Backbone interact. energy: 0.522 local terms energy: -57.124659 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -9.873 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -259.224745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.224745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.235111 (E_RNA) where: Base-Base interactions energy: -176.581 where: short stacking energy: -74.333 Base-Backbone interact. energy: -0.127 local terms energy: -82.526905 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -259.215265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.215265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.215265 (E_RNA) where: Base-Base interactions energy: -168.683 where: short stacking energy: -70.903 Base-Backbone interact. energy: -0.248 local terms energy: -90.283695 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -250.116987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.116987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.140123 (E_RNA) where: Base-Base interactions energy: -172.780 where: short stacking energy: -71.070 Base-Backbone interact. energy: -0.009 local terms energy: -77.351579 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -249.429256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.429256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.480810 (E_RNA) where: Base-Base interactions energy: -170.703 where: short stacking energy: -76.218 Base-Backbone interact. energy: -0.005 local terms energy: -78.772638 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -10.251 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -232.231484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.231484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.244287 (E_RNA) where: Base-Base interactions energy: -153.291 where: short stacking energy: -64.027 Base-Backbone interact. energy: -0.023 local terms energy: -78.930313 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -169.577257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.577257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.674674 (E_RNA) where: Base-Base interactions energy: -110.599 where: short stacking energy: -56.477 Base-Backbone interact. energy: -0.136 local terms energy: -58.940188 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: 2.044 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -136.952353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.952353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.955406 (E_RNA) where: Base-Base interactions energy: -74.506 where: short stacking energy: -32.680 Base-Backbone interact. energy: 0.457 local terms energy: -62.906921 where: bonds (distance) C4'-P energy: -9.111 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -135.934754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.934754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.013987 (E_RNA) where: Base-Base interactions energy: -80.919 where: short stacking energy: -39.311 Base-Backbone interact. energy: -0.009 local terms energy: -55.085736 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -157.593878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.593878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.593878 (E_RNA) where: Base-Base interactions energy: -94.916 where: short stacking energy: -45.408 Base-Backbone interact. energy: -0.356 local terms energy: -62.321849 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -148.091647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.091647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.096880 (E_RNA) where: Base-Base interactions energy: -89.853 where: short stacking energy: -36.967 Base-Backbone interact. energy: -0.331 local terms energy: -57.912382 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -2.830 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -254.822622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.822622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.847510 (E_RNA) where: Base-Base interactions energy: -170.592 where: short stacking energy: -76.411 Base-Backbone interact. energy: -0.122 local terms energy: -84.133166 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -253.499135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.499135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.513849 (E_RNA) where: Base-Base interactions energy: -175.104 where: short stacking energy: -74.546 Base-Backbone interact. energy: -0.218 local terms energy: -78.191488 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -240.581293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.581293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.609041 (E_RNA) where: Base-Base interactions energy: -159.450 where: short stacking energy: -65.626 Base-Backbone interact. energy: -0.717 local terms energy: -80.442451 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -250.230217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.230217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.236718 (E_RNA) where: Base-Base interactions energy: -163.694 where: short stacking energy: -69.984 Base-Backbone interact. energy: -0.249 local terms energy: -86.293453 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -237.982252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.982252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.999354 (E_RNA) where: Base-Base interactions energy: -160.071 where: short stacking energy: -65.088 Base-Backbone interact. energy: -0.420 local terms energy: -77.508451 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -158.338897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.338897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.338897 (E_RNA) where: Base-Base interactions energy: -102.950 where: short stacking energy: -47.305 Base-Backbone interact. energy: -0.784 local terms energy: -54.605154 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -7.210 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -7.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -137.834600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.834600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.954429 (E_RNA) where: Base-Base interactions energy: -81.956 where: short stacking energy: -35.373 Base-Backbone interact. energy: -0.217 local terms energy: -55.781208 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -157.918634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.918634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.060829 (E_RNA) where: Base-Base interactions energy: -92.532 where: short stacking energy: -43.118 Base-Backbone interact. energy: -0.169 local terms energy: -65.359315 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -122.803832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.803832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.988942 (E_RNA) where: Base-Base interactions energy: -61.445 where: short stacking energy: -36.652 Base-Backbone interact. energy: -0.291 local terms energy: -61.252814 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -136.042639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.042639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.055496 (E_RNA) where: Base-Base interactions energy: -74.065 where: short stacking energy: -25.308 Base-Backbone interact. energy: -0.202 local terms energy: -61.789233 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -252.001059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.001059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.080088 (E_RNA) where: Base-Base interactions energy: -169.373 where: short stacking energy: -68.910 Base-Backbone interact. energy: -0.016 local terms energy: -82.691092 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -252.107395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.107395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.117004 (E_RNA) where: Base-Base interactions energy: -165.140 where: short stacking energy: -74.075 Base-Backbone interact. energy: -0.002 local terms energy: -86.974706 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -253.175024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.175024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.175024 (E_RNA) where: Base-Base interactions energy: -166.770 where: short stacking energy: -71.953 Base-Backbone interact. energy: -0.654 local terms energy: -85.751050 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -249.325351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.325351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.404228 (E_RNA) where: Base-Base interactions energy: -166.065 where: short stacking energy: -77.429 Base-Backbone interact. energy: -0.025 local terms energy: -83.314074 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -232.736738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.736738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.742314 (E_RNA) where: Base-Base interactions energy: -154.439 where: short stacking energy: -65.791 Base-Backbone interact. energy: -0.189 local terms energy: -78.114875 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -157.192644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.192644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.192644 (E_RNA) where: Base-Base interactions energy: -87.740 where: short stacking energy: -37.242 Base-Backbone interact. energy: -0.154 local terms energy: -69.298939 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -12.333 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -141.250477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.250477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.261321 (E_RNA) where: Base-Base interactions energy: -78.813 where: short stacking energy: -37.921 Base-Backbone interact. energy: -0.056 local terms energy: -62.391562 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -11.707 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -138.985577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.985577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.122648 (E_RNA) where: Base-Base interactions energy: -81.408 where: short stacking energy: -35.027 Base-Backbone interact. energy: -0.119 local terms energy: -57.595882 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -142.713846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.713846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.772673 (E_RNA) where: Base-Base interactions energy: -85.420 where: short stacking energy: -41.819 Base-Backbone interact. energy: -0.736 local terms energy: -56.616584 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -4.522 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -134.491829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.491829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.770443 (E_RNA) where: Base-Base interactions energy: -78.204 where: short stacking energy: -26.445 Base-Backbone interact. energy: 2.631 local terms energy: -59.197459 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -4.199 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: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -253.232546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.232546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.240504 (E_RNA) where: Base-Base interactions energy: -166.437 where: short stacking energy: -81.837 Base-Backbone interact. energy: -0.287 local terms energy: -86.516787 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -25.591 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -251.783160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.783160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.931810 (E_RNA) where: Base-Base interactions energy: -169.885 where: short stacking energy: -75.047 Base-Backbone interact. energy: -0.156 local terms energy: -81.890687 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -247.363842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.363842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.363842 (E_RNA) where: Base-Base interactions energy: -167.615 where: short stacking energy: -68.937 Base-Backbone interact. energy: -0.002 local terms energy: -79.746782 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -246.595891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.595891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.595891 (E_RNA) where: Base-Base interactions energy: -160.796 where: short stacking energy: -70.116 Base-Backbone interact. energy: -0.082 local terms energy: -85.718488 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -244.473678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.473678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.631351 (E_RNA) where: Base-Base interactions energy: -154.287 where: short stacking energy: -67.436 Base-Backbone interact. energy: 0.065 local terms energy: -90.409737 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -167.611103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.611103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.686968 (E_RNA) where: Base-Base interactions energy: -94.702 where: short stacking energy: -47.858 Base-Backbone interact. energy: -0.080 local terms energy: -72.905162 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -173.653787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.653787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.690376 (E_RNA) where: Base-Base interactions energy: -103.024 where: short stacking energy: -47.682 Base-Backbone interact. energy: -0.812 local terms energy: -69.854523 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -12.565 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -141.740494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.740494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.821055 (E_RNA) where: Base-Base interactions energy: -82.989 where: short stacking energy: -43.222 Base-Backbone interact. energy: 0.941 local terms energy: -59.772421 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -149.948904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.948904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.021190 (E_RNA) where: Base-Base interactions energy: -87.828 where: short stacking energy: -48.777 Base-Backbone interact. energy: 0.693 local terms energy: -62.886631 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -134.902031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.902031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.932231 (E_RNA) where: Base-Base interactions energy: -81.847 where: short stacking energy: -38.059 Base-Backbone interact. energy: -0.498 local terms energy: -52.587427 where: bonds (distance) C4'-P energy: -9.314 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -254.141185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.141185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.141185 (E_RNA) where: Base-Base interactions energy: -173.216 where: short stacking energy: -77.120 Base-Backbone interact. energy: -0.080 local terms energy: -80.845763 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -248.812790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.812790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.812790 (E_RNA) where: Base-Base interactions energy: -165.508 where: short stacking energy: -73.078 Base-Backbone interact. energy: -0.106 local terms energy: -83.198569 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -243.732009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.732009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.769823 (E_RNA) where: Base-Base interactions energy: -162.458 where: short stacking energy: -71.090 Base-Backbone interact. energy: -0.241 local terms energy: -81.070136 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -253.697422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.697422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.726169 (E_RNA) where: Base-Base interactions energy: -166.349 where: short stacking energy: -73.466 Base-Backbone interact. energy: -0.024 local terms energy: -87.352822 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -235.466202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.466202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.506293 (E_RNA) where: Base-Base interactions energy: -160.048 where: short stacking energy: -63.868 Base-Backbone interact. energy: -0.013 local terms energy: -75.445272 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -179.136279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.136279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.200424 (E_RNA) where: Base-Base interactions energy: -111.848 where: short stacking energy: -59.643 Base-Backbone interact. energy: -0.312 local terms energy: -67.040310 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -11.188 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -162.917664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.917664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.917664 (E_RNA) where: Base-Base interactions energy: -99.156 where: short stacking energy: -36.389 Base-Backbone interact. energy: -0.176 local terms energy: -63.585629 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -11.251 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -140.463813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.463813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.509117 (E_RNA) where: Base-Base interactions energy: -87.773 where: short stacking energy: -30.787 Base-Backbone interact. energy: -0.860 local terms energy: -51.875487 where: bonds (distance) C4'-P energy: -6.593 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -140.746770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.746770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.824428 (E_RNA) where: Base-Base interactions energy: -89.728 where: short stacking energy: -46.304 Base-Backbone interact. energy: -0.108 local terms energy: -50.987920 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -7.895 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -9.087 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -130.788291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.788291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.858844 (E_RNA) where: Base-Base interactions energy: -69.519 where: short stacking energy: -30.675 Base-Backbone interact. energy: -0.100 local terms energy: -61.239418 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -12.424 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -261.312326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.312326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.318935 (E_RNA) where: Base-Base interactions energy: -171.361 where: short stacking energy: -78.691 Base-Backbone interact. energy: -0.717 local terms energy: -89.241050 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -254.641821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.641821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.652214 (E_RNA) where: Base-Base interactions energy: -172.161 where: short stacking energy: -72.383 Base-Backbone interact. energy: -0.121 local terms energy: -82.369700 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -247.672714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.672714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.672714 (E_RNA) where: Base-Base interactions energy: -171.749 where: short stacking energy: -75.038 Base-Backbone interact. energy: -0.155 local terms energy: -75.769613 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -239.791667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.791667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.791667 (E_RNA) where: Base-Base interactions energy: -158.152 where: short stacking energy: -73.165 Base-Backbone interact. energy: -0.325 local terms energy: -81.314406 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -217.172768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.172768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.193595 (E_RNA) where: Base-Base interactions energy: -145.460 where: short stacking energy: -67.003 Base-Backbone interact. energy: -0.172 local terms energy: -71.560937 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -163.149101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.149101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.149101 (E_RNA) where: Base-Base interactions energy: -100.928 where: short stacking energy: -51.703 Base-Backbone interact. energy: -0.219 local terms energy: -62.001857 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -6.377 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -165.642567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.642567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.771771 (E_RNA) where: Base-Base interactions energy: -97.354 where: short stacking energy: -41.283 Base-Backbone interact. energy: -0.323 local terms energy: -68.094434 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -12.734 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -166.869713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.869713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.935273 (E_RNA) where: Base-Base interactions energy: -95.134 where: short stacking energy: -52.731 Base-Backbone interact. energy: -0.139 local terms energy: -71.662051 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -147.846830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.846830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.846830 (E_RNA) where: Base-Base interactions energy: -84.333 where: short stacking energy: -40.713 Base-Backbone interact. energy: -0.298 local terms energy: -63.216040 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -119.722502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.722502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.722502 (E_RNA) where: Base-Base interactions energy: -69.854 where: short stacking energy: -24.029 Base-Backbone interact. energy: 1.164 local terms energy: -51.031978 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: 0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -257.037142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.037142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.037142 (E_RNA) where: Base-Base interactions energy: -170.112 where: short stacking energy: -70.358 Base-Backbone interact. energy: -0.683 local terms energy: -86.241956 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -254.708220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.708220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.708220 (E_RNA) where: Base-Base interactions energy: -172.449 where: short stacking energy: -70.939 Base-Backbone interact. energy: -0.159 local terms energy: -82.099760 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -246.379719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.379719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.379719 (E_RNA) where: Base-Base interactions energy: -163.071 where: short stacking energy: -69.374 Base-Backbone interact. energy: -0.001 local terms energy: -83.307857 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -246.059761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.059761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.059761 (E_RNA) where: Base-Base interactions energy: -157.763 where: short stacking energy: -65.206 Base-Backbone interact. energy: -0.018 local terms energy: -88.278606 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -219.923450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.923450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.931006 (E_RNA) where: Base-Base interactions energy: -142.912 where: short stacking energy: -67.616 Base-Backbone interact. energy: -0.048 local terms energy: -76.971218 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -162.205606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.205606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.211775 (E_RNA) where: Base-Base interactions energy: -99.194 where: short stacking energy: -43.294 Base-Backbone interact. energy: -0.252 local terms energy: -62.765750 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -9.323 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -163.176812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.176812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.413659 (E_RNA) where: Base-Base interactions energy: -88.004 where: short stacking energy: -47.644 Base-Backbone interact. energy: -0.132 local terms energy: -75.277670 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -151.535873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.535873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.598019 (E_RNA) where: Base-Base interactions energy: -86.111 where: short stacking energy: -42.518 Base-Backbone interact. energy: -0.507 local terms energy: -64.979897 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -157.726383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.726383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.728942 (E_RNA) where: Base-Base interactions energy: -91.482 where: short stacking energy: -43.802 Base-Backbone interact. energy: -1.330 local terms energy: -64.917016 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -9.251 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -136.131627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.131627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.142589 (E_RNA) where: Base-Base interactions energy: -76.496 where: short stacking energy: -29.555 Base-Backbone interact. energy: -0.288 local terms energy: -59.358744 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -259.008680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.008680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.050338 (E_RNA) where: Base-Base interactions energy: -171.722 where: short stacking energy: -74.896 Base-Backbone interact. energy: -0.001 local terms energy: -87.326906 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -254.012849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.012849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.052475 (E_RNA) where: Base-Base interactions energy: -167.315 where: short stacking energy: -76.640 Base-Backbone interact. energy: -0.001 local terms energy: -86.736870 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -246.539627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.539627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.539627 (E_RNA) where: Base-Base interactions energy: -164.191 where: short stacking energy: -76.145 Base-Backbone interact. energy: -0.416 local terms energy: -81.933276 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -246.698924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.698924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.867329 (E_RNA) where: Base-Base interactions energy: -169.920 where: short stacking energy: -73.466 Base-Backbone interact. energy: -0.011 local terms energy: -76.936120 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -21.785 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: 240 Temperature: 1.100000 Total energy: -212.559609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.559609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.565744 (E_RNA) where: Base-Base interactions energy: -137.035 where: short stacking energy: -62.580 Base-Backbone interact. energy: -0.616 local terms energy: -74.914204 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -160.433036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.433036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.474865 (E_RNA) where: Base-Base interactions energy: -93.315 where: short stacking energy: -53.547 Base-Backbone interact. energy: -0.275 local terms energy: -66.885286 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -10.884 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -165.462503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.462503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.462503 (E_RNA) where: Base-Base interactions energy: -102.022 where: short stacking energy: -47.723 Base-Backbone interact. energy: -0.440 local terms energy: -63.000313 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -9.188 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -157.445236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.445236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.445236 (E_RNA) where: Base-Base interactions energy: -91.532 where: short stacking energy: -37.105 Base-Backbone interact. energy: 0.094 local terms energy: -66.007974 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -11.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -160.864894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.864894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.975094 (E_RNA) where: Base-Base interactions energy: -97.137 where: short stacking energy: -42.386 Base-Backbone interact. energy: -1.270 local terms energy: -62.568629 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -139.213825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.213825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.341616 (E_RNA) where: Base-Base interactions energy: -83.215 where: short stacking energy: -36.051 Base-Backbone interact. energy: -1.618 local terms energy: -54.508471 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -4.650 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -259.314218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.314218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.331546 (E_RNA) where: Base-Base interactions energy: -175.071 where: short stacking energy: -78.875 Base-Backbone interact. energy: -0.278 local terms energy: -83.983029 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -249.319760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.319760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.319760 (E_RNA) where: Base-Base interactions energy: -172.345 where: short stacking energy: -73.786 Base-Backbone interact. energy: -0.359 local terms energy: -76.616022 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -250.285862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.285862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.323879 (E_RNA) where: Base-Base interactions energy: -165.595 where: short stacking energy: -71.099 Base-Backbone interact. energy: -0.391 local terms energy: -84.337474 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -250.286048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.286048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.286048 (E_RNA) where: Base-Base interactions energy: -163.251 where: short stacking energy: -69.947 Base-Backbone interact. energy: -0.102 local terms energy: -86.933486 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -241.412008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.412008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.412008 (E_RNA) where: Base-Base interactions energy: -164.160 where: short stacking energy: -70.194 Base-Backbone interact. energy: -0.395 local terms energy: -76.857140 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -172.250843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.250843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.250843 (E_RNA) where: Base-Base interactions energy: -102.753 where: short stacking energy: -50.972 Base-Backbone interact. energy: 0.928 local terms energy: -70.426132 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -166.115733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.115733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.132555 (E_RNA) where: Base-Base interactions energy: -95.858 where: short stacking energy: -43.973 Base-Backbone interact. energy: -0.577 local terms energy: -69.697500 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -137.670605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.670605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.772713 (E_RNA) where: Base-Base interactions energy: -79.303 where: short stacking energy: -38.869 Base-Backbone interact. energy: -0.491 local terms energy: -57.978317 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -157.092126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.092126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.134155 (E_RNA) where: Base-Base interactions energy: -96.374 where: short stacking energy: -43.565 Base-Backbone interact. energy: -0.276 local terms energy: -60.484142 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -12.168 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -152.430364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.430364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.436164 (E_RNA) where: Base-Base interactions energy: -90.940 where: short stacking energy: -45.029 Base-Backbone interact. energy: -0.100 local terms energy: -61.395482 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -10.681 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -263.697404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.697404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.715251 (E_RNA) where: Base-Base interactions energy: -172.738 where: short stacking energy: -74.797 Base-Backbone interact. energy: -0.651 local terms energy: -90.325938 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -258.285537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.285537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.285537 (E_RNA) where: Base-Base interactions energy: -170.354 where: short stacking energy: -73.728 Base-Backbone interact. energy: -0.218 local terms energy: -87.713145 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -248.602275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.602275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.602275 (E_RNA) where: Base-Base interactions energy: -162.356 where: short stacking energy: -78.163 Base-Backbone interact. energy: -0.331 local terms energy: -85.915185 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -249.753694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.753694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.938490 (E_RNA) where: Base-Base interactions energy: -169.290 where: short stacking energy: -77.577 Base-Backbone interact. energy: -0.175 local terms energy: -80.473808 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -244.217544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.217544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.240485 (E_RNA) where: Base-Base interactions energy: -162.871 where: short stacking energy: -69.898 Base-Backbone interact. energy: -1.709 local terms energy: -79.660779 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -157.509412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.509412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.907887 (E_RNA) where: Base-Base interactions energy: -93.664 where: short stacking energy: -44.323 Base-Backbone interact. energy: -0.195 local terms energy: -64.048679 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -9.449 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: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -158.568548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.568548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.568548 (E_RNA) where: Base-Base interactions energy: -102.060 where: short stacking energy: -39.693 Base-Backbone interact. energy: -0.542 local terms energy: -55.966390 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -10.393 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -140.204267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.204267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.304282 (E_RNA) where: Base-Base interactions energy: -77.281 where: short stacking energy: -44.112 Base-Backbone interact. energy: -0.255 local terms energy: -62.768342 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -155.257274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.257274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.462725 (E_RNA) where: Base-Base interactions energy: -96.556 where: short stacking energy: -45.695 Base-Backbone interact. energy: -0.864 local terms energy: -58.042738 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -8.348 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -140.896307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.896307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.896307 (E_RNA) where: Base-Base interactions energy: -88.386 where: short stacking energy: -39.611 Base-Backbone interact. energy: 0.148 local terms energy: -52.658372 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -10.497 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -255.790638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.790638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.790638 (E_RNA) where: Base-Base interactions energy: -167.969 where: short stacking energy: -71.191 Base-Backbone interact. energy: -0.009 local terms energy: -87.812494 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -256.664095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.664095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.684357 (E_RNA) where: Base-Base interactions energy: -169.479 where: short stacking energy: -74.078 Base-Backbone interact. energy: -0.402 local terms energy: -86.803073 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -242.675923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.675923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.764759 (E_RNA) where: Base-Base interactions energy: -160.411 where: short stacking energy: -72.506 Base-Backbone interact. energy: -0.003 local terms energy: -82.350976 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -18.696 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: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -238.644587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.644587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.652575 (E_RNA) where: Base-Base interactions energy: -160.122 where: short stacking energy: -68.102 Base-Backbone interact. energy: -0.146 local terms energy: -78.384844 where: bonds (distance) C4'-P energy: -9.375 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -243.834123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.834123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.864455 (E_RNA) where: Base-Base interactions energy: -160.732 where: short stacking energy: -68.054 Base-Backbone interact. energy: -0.157 local terms energy: -82.975091 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -167.395467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.395467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.395467 (E_RNA) where: Base-Base interactions energy: -101.161 where: short stacking energy: -48.049 Base-Backbone interact. energy: -0.096 local terms energy: -66.138439 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -12.477 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -173.433537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.433537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.541125 (E_RNA) where: Base-Base interactions energy: -104.446 where: short stacking energy: -57.484 Base-Backbone interact. energy: -0.150 local terms energy: -68.945733 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -13.777 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: 243 Temperature: 1.250000 Total energy: -138.763061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.763061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.866513 (E_RNA) where: Base-Base interactions energy: -76.225 where: short stacking energy: -32.419 Base-Backbone interact. energy: -1.010 local terms energy: -61.631828 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -151.807166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.807166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.835438 (E_RNA) where: Base-Base interactions energy: -90.690 where: short stacking energy: -42.693 Base-Backbone interact. energy: 0.058 local terms energy: -61.203667 where: bonds (distance) C4'-P energy: -9.295 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -18.122 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -139.135999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.135999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.530175 (E_RNA) where: Base-Base interactions energy: -80.257 where: short stacking energy: -36.856 Base-Backbone interact. energy: -0.349 local terms energy: -58.924197 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -260.289388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.289388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.368892 (E_RNA) where: Base-Base interactions energy: -173.701 where: short stacking energy: -78.936 Base-Backbone interact. energy: -0.021 local terms energy: -86.646848 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -255.092597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.092597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.104494 (E_RNA) where: Base-Base interactions energy: -165.308 where: short stacking energy: -71.377 Base-Backbone interact. energy: 0.439 local terms energy: -90.235787 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -253.673709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.673709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.726931 (E_RNA) where: Base-Base interactions energy: -167.631 where: short stacking energy: -72.748 Base-Backbone interact. energy: -0.319 local terms energy: -85.777236 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -246.493936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.493936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.668412 (E_RNA) where: Base-Base interactions energy: -164.299 where: short stacking energy: -68.362 Base-Backbone interact. energy: -0.002 local terms energy: -82.368291 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -22.658 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: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -198.523616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.523616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.528344 (E_RNA) where: Base-Base interactions energy: -123.433 where: short stacking energy: -53.698 Base-Backbone interact. energy: -0.065 local terms energy: -75.030127 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -234.748166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.748166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.779732 (E_RNA) where: Base-Base interactions energy: -159.688 where: short stacking energy: -63.662 Base-Backbone interact. energy: -0.024 local terms energy: -75.068400 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -168.819031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.819031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.819031 (E_RNA) where: Base-Base interactions energy: -105.936 where: short stacking energy: -46.371 Base-Backbone interact. energy: -0.407 local terms energy: -62.475532 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -165.351583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.351583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.410846 (E_RNA) where: Base-Base interactions energy: -98.384 where: short stacking energy: -41.461 Base-Backbone interact. energy: -0.983 local terms energy: -66.044589 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -145.134133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.134133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.152462 (E_RNA) where: Base-Base interactions energy: -88.995 where: short stacking energy: -48.244 Base-Backbone interact. energy: -1.983 local terms energy: -54.174561 where: bonds (distance) C4'-P energy: -8.370 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -149.643393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.643393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.057678 (E_RNA) where: Base-Base interactions energy: -87.051 where: short stacking energy: -43.298 Base-Backbone interact. energy: -0.700 local terms energy: -62.306153 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -10.025 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: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -255.212559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.212559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.218868 (E_RNA) where: Base-Base interactions energy: -163.520 where: short stacking energy: -69.719 Base-Backbone interact. energy: -0.041 local terms energy: -91.657592 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -21.876 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -250.626771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.626771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.626771 (E_RNA) where: Base-Base interactions energy: -160.447 where: short stacking energy: -69.778 Base-Backbone interact. energy: -0.218 local terms energy: -89.961060 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -249.091334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.091334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.104712 (E_RNA) where: Base-Base interactions energy: -165.363 where: short stacking energy: -78.197 Base-Backbone interact. energy: -0.012 local terms energy: -83.730409 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -226.711133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.711133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.752287 (E_RNA) where: Base-Base interactions energy: -148.401 where: short stacking energy: -65.592 Base-Backbone interact. energy: -0.182 local terms energy: -78.169859 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -245.285099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.285099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.353003 (E_RNA) where: Base-Base interactions energy: -166.595 where: short stacking energy: -74.618 Base-Backbone interact. energy: -0.318 local terms energy: -78.439868 where: bonds (distance) C4'-P energy: -9.260 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -236.954880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.954880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.001103 (E_RNA) where: Base-Base interactions energy: -158.115 where: short stacking energy: -62.791 Base-Backbone interact. energy: -0.049 local terms energy: -78.836801 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -141.737743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.737743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.882946 (E_RNA) where: Base-Base interactions energy: -83.940 where: short stacking energy: -41.025 Base-Backbone interact. energy: 1.071 local terms energy: -59.013624 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -10.270 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -154.682570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.682570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.701934 (E_RNA) where: Base-Base interactions energy: -80.086 where: short stacking energy: -40.071 Base-Backbone interact. energy: -0.126 local terms energy: -74.489800 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -131.562797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.562797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.592503 (E_RNA) where: Base-Base interactions energy: -76.077 where: short stacking energy: -29.390 Base-Backbone interact. energy: -0.392 local terms energy: -55.123600 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -10.570 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -4.991 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -135.894455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.894455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.059154 (E_RNA) where: Base-Base interactions energy: -84.294 where: short stacking energy: -34.797 Base-Backbone interact. energy: -0.299 local terms energy: -51.466349 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -2.049 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -253.411165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.411165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.434836 (E_RNA) where: Base-Base interactions energy: -167.965 where: short stacking energy: -81.208 Base-Backbone interact. energy: -0.042 local terms energy: -85.427734 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -251.918360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.918360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.927316 (E_RNA) where: Base-Base interactions energy: -165.615 where: short stacking energy: -73.155 Base-Backbone interact. energy: -0.503 local terms energy: -85.809110 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -249.474861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.474861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.481601 (E_RNA) where: Base-Base interactions energy: -170.525 where: short stacking energy: -70.846 Base-Backbone interact. energy: -0.004 local terms energy: -78.953335 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -20.281 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: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -243.846568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.846568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.888595 (E_RNA) where: Base-Base interactions energy: -163.565 where: short stacking energy: -73.540 Base-Backbone interact. energy: -0.383 local terms energy: -79.940920 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -12.077 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -228.890129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.890129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.961361 (E_RNA) where: Base-Base interactions energy: -147.644 where: short stacking energy: -68.711 Base-Backbone interact. energy: -0.105 local terms energy: -81.212455 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -228.579666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.579666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.579666 (E_RNA) where: Base-Base interactions energy: -146.019 where: short stacking energy: -54.234 Base-Backbone interact. energy: -0.919 local terms energy: -81.641892 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -146.394185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.394185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.502259 (E_RNA) where: Base-Base interactions energy: -92.953 where: short stacking energy: -38.966 Base-Backbone interact. energy: -0.529 local terms energy: -53.020684 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -10.135 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -5.694 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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -150.274289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.274289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.274289 (E_RNA) where: Base-Base interactions energy: -89.586 where: short stacking energy: -47.364 Base-Backbone interact. energy: -1.331 local terms energy: -59.357024 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -5.189 tors. eta vs tors. theta energy: -12.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -133.287965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.287965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.518929 (E_RNA) where: Base-Base interactions energy: -77.167 where: short stacking energy: -34.136 Base-Backbone interact. energy: -0.057 local terms energy: -56.295257 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -11.188 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -3.160 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -132.688722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.688722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.713736 (E_RNA) where: Base-Base interactions energy: -71.402 where: short stacking energy: -41.151 Base-Backbone interact. energy: 0.527 local terms energy: -61.837937 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -258.301754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.301754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.301754 (E_RNA) where: Base-Base interactions energy: -171.996 where: short stacking energy: -80.021 Base-Backbone interact. energy: -0.490 local terms energy: -85.814847 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -244.750852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.750852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.750852 (E_RNA) where: Base-Base interactions energy: -171.133 where: short stacking energy: -78.389 Base-Backbone interact. energy: -0.123 local terms energy: -73.494345 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -10.957 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -253.562524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.562524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.562524 (E_RNA) where: Base-Base interactions energy: -171.580 where: short stacking energy: -68.158 Base-Backbone interact. energy: -0.258 local terms energy: -81.724956 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -244.115301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.115301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.316529 (E_RNA) where: Base-Base interactions energy: -161.413 where: short stacking energy: -68.535 Base-Backbone interact. energy: -0.063 local terms energy: -82.841185 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -239.074104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.074104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.098167 (E_RNA) where: Base-Base interactions energy: -159.348 where: short stacking energy: -69.474 Base-Backbone interact. energy: 1.461 local terms energy: -81.211384 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -162.561555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.561555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.613611 (E_RNA) where: Base-Base interactions energy: -95.213 where: short stacking energy: -39.338 Base-Backbone interact. energy: -0.416 local terms energy: -66.984720 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -212.886280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.886280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.917124 (E_RNA) where: Base-Base interactions energy: -137.289 where: short stacking energy: -56.934 Base-Backbone interact. energy: -0.410 local terms energy: -75.218061 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -144.203325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.203325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.293071 (E_RNA) where: Base-Base interactions energy: -83.521 where: short stacking energy: -36.044 Base-Backbone interact. energy: -0.409 local terms energy: -60.363727 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -8.057 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -139.991297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.991297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.191038 (E_RNA) where: Base-Base interactions energy: -73.939 where: short stacking energy: -29.360 Base-Backbone interact. energy: -0.351 local terms energy: -65.901470 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -2.151 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -146.523376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.523376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.622574 (E_RNA) where: Base-Base interactions energy: -86.146 where: short stacking energy: -31.032 Base-Backbone interact. energy: -0.046 local terms energy: -60.431009 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -253.128964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.128964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.134664 (E_RNA) where: Base-Base interactions energy: -163.110 where: short stacking energy: -72.679 Base-Backbone interact. energy: -0.028 local terms energy: -89.996496 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -247.007811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.007811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.044430 (E_RNA) where: Base-Base interactions energy: -165.574 where: short stacking energy: -63.707 Base-Backbone interact. energy: -0.106 local terms energy: -81.364230 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -21.572 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -253.066319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.066319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.083426 (E_RNA) where: Base-Base interactions energy: -169.770 where: short stacking energy: -71.947 Base-Backbone interact. energy: 0.548 local terms energy: -83.860806 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -243.768669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.768669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.810708 (E_RNA) where: Base-Base interactions energy: -161.145 where: short stacking energy: -77.572 Base-Backbone interact. energy: -0.040 local terms energy: -82.626107 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -220.943584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.943584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.049042 (E_RNA) where: Base-Base interactions energy: -145.348 where: short stacking energy: -68.117 Base-Backbone interact. energy: -0.339 local terms energy: -75.362928 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -168.893868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.893868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.053509 (E_RNA) where: Base-Base interactions energy: -109.188 where: short stacking energy: -48.558 Base-Backbone interact. energy: -0.034 local terms energy: -59.832217 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -172.910504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.910504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.967551 (E_RNA) where: Base-Base interactions energy: -109.320 where: short stacking energy: -45.872 Base-Backbone interact. energy: -0.608 local terms energy: -63.038758 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -12.790 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -178.624494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.624494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.710758 (E_RNA) where: Base-Base interactions energy: -115.379 where: short stacking energy: -47.773 Base-Backbone interact. energy: -0.007 local terms energy: -63.325011 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -130.820994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.820994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.832661 (E_RNA) where: Base-Base interactions energy: -89.913 where: short stacking energy: -39.113 Base-Backbone interact. energy: 1.724 local terms energy: -42.643508 where: bonds (distance) C4'-P energy: -8.240 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -9.416 flat angles P-C4'-P energy: -4.744 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -130.874493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.874493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.985956 (E_RNA) where: Base-Base interactions energy: -72.267 where: short stacking energy: -33.132 Base-Backbone interact. energy: -0.167 local terms energy: -58.551364 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -3.925 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -255.838073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.838073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.987177 (E_RNA) where: Base-Base interactions energy: -166.052 where: short stacking energy: -78.109 Base-Backbone interact. energy: -0.002 local terms energy: -89.933735 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -251.874432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.874432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.874432 (E_RNA) where: Base-Base interactions energy: -167.413 where: short stacking energy: -66.569 Base-Backbone interact. energy: 0.066 local terms energy: -84.526970 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -253.828847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.828847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.828847 (E_RNA) where: Base-Base interactions energy: -167.204 where: short stacking energy: -70.020 Base-Backbone interact. energy: -0.835 local terms energy: -85.790491 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -23.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -245.297463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.297463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.297463 (E_RNA) where: Base-Base interactions energy: -165.310 where: short stacking energy: -75.321 Base-Backbone interact. energy: -0.268 local terms energy: -79.719565 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -237.784542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.784542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.790992 (E_RNA) where: Base-Base interactions energy: -156.504 where: short stacking energy: -71.745 Base-Backbone interact. energy: -0.240 local terms energy: -81.047099 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -172.191456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.191456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.191456 (E_RNA) where: Base-Base interactions energy: -111.544 where: short stacking energy: -45.801 Base-Backbone interact. energy: -0.117 local terms energy: -60.530418 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -160.886929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.886929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.887193 (E_RNA) where: Base-Base interactions energy: -98.894 where: short stacking energy: -42.803 Base-Backbone interact. energy: 0.376 local terms energy: -62.369026 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -159.408603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.408603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.448324 (E_RNA) where: Base-Base interactions energy: -93.851 where: short stacking energy: -47.947 Base-Backbone interact. energy: -0.338 local terms energy: -65.259556 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -145.038566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.038566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.134723 (E_RNA) where: Base-Base interactions energy: -87.604 where: short stacking energy: -35.869 Base-Backbone interact. energy: -0.329 local terms energy: -57.202314 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -5.049 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -134.071169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.071169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.099955 (E_RNA) where: Base-Base interactions energy: -74.961 where: short stacking energy: -40.064 Base-Backbone interact. energy: -0.014 local terms energy: -59.124533 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -3.226 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -253.033546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.033546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.033546 (E_RNA) where: Base-Base interactions energy: -165.261 where: short stacking energy: -69.892 Base-Backbone interact. energy: -0.377 local terms energy: -87.395133 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -253.538343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.538343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.564354 (E_RNA) where: Base-Base interactions energy: -165.010 where: short stacking energy: -73.931 Base-Backbone interact. energy: -0.014 local terms energy: -88.540004 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -243.308345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.308345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.326269 (E_RNA) where: Base-Base interactions energy: -166.157 where: short stacking energy: -70.600 Base-Backbone interact. energy: -0.060 local terms energy: -77.108422 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -245.622996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.622996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.624296 (E_RNA) where: Base-Base interactions energy: -159.651 where: short stacking energy: -70.826 Base-Backbone interact. energy: -0.203 local terms energy: -85.769715 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -245.138466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.138466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.138466 (E_RNA) where: Base-Base interactions energy: -164.702 where: short stacking energy: -74.653 Base-Backbone interact. energy: -0.416 local terms energy: -80.019803 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -165.997484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.997484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.049462 (E_RNA) where: Base-Base interactions energy: -102.542 where: short stacking energy: -47.819 Base-Backbone interact. energy: -1.088 local terms energy: -62.419020 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -179.826161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.826161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.826161 (E_RNA) where: Base-Base interactions energy: -100.567 where: short stacking energy: -47.834 Base-Backbone interact. energy: -0.401 local terms energy: -78.858622 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -151.397251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.397251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.397251 (E_RNA) where: Base-Base interactions energy: -93.716 where: short stacking energy: -35.755 Base-Backbone interact. energy: -0.055 local terms energy: -57.625504 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -12.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -146.415609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.415609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.711908 (E_RNA) where: Base-Base interactions energy: -96.897 where: short stacking energy: -45.640 Base-Backbone interact. energy: -0.109 local terms energy: -49.705563 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -10.365 flat angles P-C4'-P energy: -2.966 tors. eta vs tors. theta energy: -10.527 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -135.339455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.339455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.342182 (E_RNA) where: Base-Base interactions energy: -79.253 where: short stacking energy: -34.254 Base-Backbone interact. energy: -0.769 local terms energy: -55.319550 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -259.385076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.385076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.517898 (E_RNA) where: Base-Base interactions energy: -176.100 where: short stacking energy: -75.764 Base-Backbone interact. energy: -0.083 local terms energy: -83.335385 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -253.564223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.564223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.602407 (E_RNA) where: Base-Base interactions energy: -165.875 where: short stacking energy: -72.862 Base-Backbone interact. energy: 0.034 local terms energy: -87.761371 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -243.866849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.866849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.945195 (E_RNA) where: Base-Base interactions energy: -157.706 where: short stacking energy: -72.969 Base-Backbone interact. energy: -0.007 local terms energy: -86.232157 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -246.908778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.908778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.916465 (E_RNA) where: Base-Base interactions energy: -167.119 where: short stacking energy: -77.206 Base-Backbone interact. energy: -0.736 local terms energy: -79.061272 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -241.566383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.566383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.566383 (E_RNA) where: Base-Base interactions energy: -163.151 where: short stacking energy: -68.340 Base-Backbone interact. energy: -0.027 local terms energy: -78.387688 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -193.148777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.148777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.158309 (E_RNA) where: Base-Base interactions energy: -130.243 where: short stacking energy: -61.398 Base-Backbone interact. energy: -0.006 local terms energy: -62.909333 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -13.715 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -158.317097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.317097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.317097 (E_RNA) where: Base-Base interactions energy: -100.654 where: short stacking energy: -49.131 Base-Backbone interact. energy: -0.225 local terms energy: -57.437962 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -10.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -159.379457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.379457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.412284 (E_RNA) where: Base-Base interactions energy: -94.253 where: short stacking energy: -38.231 Base-Backbone interact. energy: -0.045 local terms energy: -65.114826 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -138.658389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.658389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.658389 (E_RNA) where: Base-Base interactions energy: -86.736 where: short stacking energy: -39.629 Base-Backbone interact. energy: -0.484 local terms energy: -51.438077 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -4.355 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -134.408820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.408820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.488303 (E_RNA) where: Base-Base interactions energy: -77.850 where: short stacking energy: -28.909 Base-Backbone interact. energy: -1.008 local terms energy: -55.630821 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -4.453 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -251.871750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.871750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.963289 (E_RNA) where: Base-Base interactions energy: -166.428 where: short stacking energy: -71.188 Base-Backbone interact. energy: -0.101 local terms energy: -85.434382 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -258.810749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.810749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.810749 (E_RNA) where: Base-Base interactions energy: -167.549 where: short stacking energy: -71.470 Base-Backbone interact. energy: -0.217 local terms energy: -91.044268 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -245.103331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.103331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.173545 (E_RNA) where: Base-Base interactions energy: -164.217 where: short stacking energy: -74.764 Base-Backbone interact. energy: -1.154 local terms energy: -79.802685 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -238.786137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.786137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.898972 (E_RNA) where: Base-Base interactions energy: -161.631 where: short stacking energy: -73.001 Base-Backbone interact. energy: -0.842 local terms energy: -76.425307 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -241.252732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.252732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.271260 (E_RNA) where: Base-Base interactions energy: -158.677 where: short stacking energy: -71.824 Base-Backbone interact. energy: -0.009 local terms energy: -82.584970 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -175.601951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.601951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.663728 (E_RNA) where: Base-Base interactions energy: -108.576 where: short stacking energy: -45.396 Base-Backbone interact. energy: -0.663 local terms energy: -66.424851 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -11.756 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -173.842477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.842477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.995809 (E_RNA) where: Base-Base interactions energy: -109.381 where: short stacking energy: -50.820 Base-Backbone interact. energy: -0.758 local terms energy: -63.857427 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -11.817 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -158.984239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.984239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.055455 (E_RNA) where: Base-Base interactions energy: -86.895 where: short stacking energy: -47.108 Base-Backbone interact. energy: -0.796 local terms energy: -71.363882 where: bonds (distance) C4'-P energy: -10.507 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -12.253 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -138.599339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.599339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.599339 (E_RNA) where: Base-Base interactions energy: -87.922 where: short stacking energy: -38.001 Base-Backbone interact. energy: -0.158 local terms energy: -50.519406 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -9.568 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -4.453 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -141.109312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.109312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.151941 (E_RNA) where: Base-Base interactions energy: -92.230 where: short stacking energy: -39.405 Base-Backbone interact. energy: -0.060 local terms energy: -48.862781 where: bonds (distance) C4'-P energy: -10.415 bonds (distance) P-C4' energy: -10.889 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -10.865 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -259.478162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.478162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.478162 (E_RNA) where: Base-Base interactions energy: -172.710 where: short stacking energy: -72.502 Base-Backbone interact. energy: -1.472 local terms energy: -85.296464 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -256.525223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.525223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.533312 (E_RNA) where: Base-Base interactions energy: -175.547 where: short stacking energy: -84.553 Base-Backbone interact. energy: -0.097 local terms energy: -80.889992 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -249.212950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.212950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.221658 (E_RNA) where: Base-Base interactions energy: -169.863 where: short stacking energy: -72.090 Base-Backbone interact. energy: -0.249 local terms energy: -79.109635 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -236.415631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.415631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.415631 (E_RNA) where: Base-Base interactions energy: -156.516 where: short stacking energy: -66.005 Base-Backbone interact. energy: -0.228 local terms energy: -79.671748 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -199.958917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.958917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.003441 (E_RNA) where: Base-Base interactions energy: -131.762 where: short stacking energy: -62.182 Base-Backbone interact. energy: -0.177 local terms energy: -68.064976 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -170.006892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.006892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.023787 (E_RNA) where: Base-Base interactions energy: -99.665 where: short stacking energy: -48.498 Base-Backbone interact. energy: -0.928 local terms energy: -69.430708 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -10.098 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -149.220441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.220441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.220441 (E_RNA) where: Base-Base interactions energy: -82.715 where: short stacking energy: -44.662 Base-Backbone interact. energy: -0.207 local terms energy: -66.298427 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -8.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -153.057537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.057537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.164038 (E_RNA) where: Base-Base interactions energy: -86.939 where: short stacking energy: -42.440 Base-Backbone interact. energy: -0.127 local terms energy: -66.098008 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -125.004619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.004619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.161538 (E_RNA) where: Base-Base interactions energy: -76.359 where: short stacking energy: -39.577 Base-Backbone interact. energy: 0.976 local terms energy: -49.778187 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -3.916 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -157.717486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.717486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.756080 (E_RNA) where: Base-Base interactions energy: -89.387 where: short stacking energy: -36.360 Base-Backbone interact. energy: -0.107 local terms energy: -68.262134 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -258.759156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.759156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.830033 (E_RNA) where: Base-Base interactions energy: -168.214 where: short stacking energy: -74.369 Base-Backbone interact. energy: -0.009 local terms energy: -90.606730 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -251.439576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.439576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.506666 (E_RNA) where: Base-Base interactions energy: -157.953 where: short stacking energy: -65.111 Base-Backbone interact. energy: -0.059 local terms energy: -93.494502 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -246.688695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.688695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.843397 (E_RNA) where: Base-Base interactions energy: -159.949 where: short stacking energy: -73.666 Base-Backbone interact. energy: -0.004 local terms energy: -86.890420 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -239.290256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.290256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.337599 (E_RNA) where: Base-Base interactions energy: -161.690 where: short stacking energy: -72.888 Base-Backbone interact. energy: -0.211 local terms energy: -77.435966 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -9.945 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -233.370250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.370250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.376050 (E_RNA) where: Base-Base interactions energy: -161.195 where: short stacking energy: -66.237 Base-Backbone interact. energy: -0.012 local terms energy: -72.169077 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -3.280 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -157.219145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.219145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.250165 (E_RNA) where: Base-Base interactions energy: -99.237 where: short stacking energy: -52.312 Base-Backbone interact. energy: -0.276 local terms energy: -57.737315 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -4.594 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -155.927109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.927109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.011118 (E_RNA) where: Base-Base interactions energy: -99.669 where: short stacking energy: -45.770 Base-Backbone interact. energy: -0.929 local terms energy: -55.413356 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -11.293 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -154.321582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.321582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.331732 (E_RNA) where: Base-Base interactions energy: -90.780 where: short stacking energy: -41.379 Base-Backbone interact. energy: 0.681 local terms energy: -64.232307 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -192.133017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.133017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.178430 (E_RNA) where: Base-Base interactions energy: -133.021 where: short stacking energy: -52.140 Base-Backbone interact. energy: -0.012 local terms energy: -59.145460 where: bonds (distance) C4'-P energy: -5.774 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -15.157 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -136.412979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.412979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.713613 (E_RNA) where: Base-Base interactions energy: -76.261 where: short stacking energy: -39.068 Base-Backbone interact. energy: -0.062 local terms energy: -60.389763 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -258.442581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.442581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.446935 (E_RNA) where: Base-Base interactions energy: -173.372 where: short stacking energy: -73.555 Base-Backbone interact. energy: -0.025 local terms energy: -85.050673 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -256.808313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.808313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.827733 (E_RNA) where: Base-Base interactions energy: -168.681 where: short stacking energy: -68.439 Base-Backbone interact. energy: -0.810 local terms energy: -87.337046 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -249.352590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.352590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.352590 (E_RNA) where: Base-Base interactions energy: -170.361 where: short stacking energy: -72.597 Base-Backbone interact. energy: -0.770 local terms energy: -78.221690 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -245.023344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.023344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.032649 (E_RNA) where: Base-Base interactions energy: -165.745 where: short stacking energy: -71.429 Base-Backbone interact. energy: -1.390 local terms energy: -77.897186 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -238.932909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.932909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.976466 (E_RNA) where: Base-Base interactions energy: -165.430 where: short stacking energy: -69.526 Base-Backbone interact. energy: 1.125 local terms energy: -74.671695 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -164.716352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.716352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.839582 (E_RNA) where: Base-Base interactions energy: -102.252 where: short stacking energy: -44.384 Base-Backbone interact. energy: -0.663 local terms energy: -61.924758 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -12.656 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: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -157.594186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.594186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.594186 (E_RNA) where: Base-Base interactions energy: -81.849 where: short stacking energy: -35.442 Base-Backbone interact. energy: -1.474 local terms energy: -74.271446 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -11.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -233.872099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.872099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.872099 (E_RNA) where: Base-Base interactions energy: -152.647 where: short stacking energy: -68.022 Base-Backbone interact. energy: -0.194 local terms energy: -81.031275 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -140.462443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.462443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.462443 (E_RNA) where: Base-Base interactions energy: -83.333 where: short stacking energy: -41.941 Base-Backbone interact. energy: -0.077 local terms energy: -57.052117 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -10.202 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -9.715 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -160.478381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.478381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.478381 (E_RNA) where: Base-Base interactions energy: -104.877 where: short stacking energy: -48.588 Base-Backbone interact. energy: 1.175 local terms energy: -56.775727 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -255.030838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.030838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.030838 (E_RNA) where: Base-Base interactions energy: -169.828 where: short stacking energy: -72.362 Base-Backbone interact. energy: -0.002 local terms energy: -85.200871 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -254.704340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.704340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.704340 (E_RNA) where: Base-Base interactions energy: -165.608 where: short stacking energy: -69.829 Base-Backbone interact. energy: -0.414 local terms energy: -88.682552 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -246.364716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.364716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.364716 (E_RNA) where: Base-Base interactions energy: -157.437 where: short stacking energy: -66.214 Base-Backbone interact. energy: -0.010 local terms energy: -88.917993 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -246.748613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.748613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.766996 (E_RNA) where: Base-Base interactions energy: -167.260 where: short stacking energy: -68.243 Base-Backbone interact. energy: -0.234 local terms energy: -79.273412 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -236.195834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.195834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.216536 (E_RNA) where: Base-Base interactions energy: -155.832 where: short stacking energy: -74.076 Base-Backbone interact. energy: 0.431 local terms energy: -80.816193 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -156.790858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.790858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.851527 (E_RNA) where: Base-Base interactions energy: -90.591 where: short stacking energy: -41.217 Base-Backbone interact. energy: 0.021 local terms energy: -66.281251 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -211.583800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.583800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.591808 (E_RNA) where: Base-Base interactions energy: -141.393 where: short stacking energy: -55.515 Base-Backbone interact. energy: -0.467 local terms energy: -69.731502 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -159.245887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.245887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.297334 (E_RNA) where: Base-Base interactions energy: -89.258 where: short stacking energy: -41.564 Base-Backbone interact. energy: -1.524 local terms energy: -68.515720 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -10.264 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -140.394605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.394605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.415021 (E_RNA) where: Base-Base interactions energy: -72.283 where: short stacking energy: -34.052 Base-Backbone interact. energy: 1.252 local terms energy: -69.383761 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -10.476 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -9.428 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -124.166809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.166809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.220917 (E_RNA) where: Base-Base interactions energy: -72.525 where: short stacking energy: -33.034 Base-Backbone interact. energy: -0.020 local terms energy: -51.675631 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -257.978961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.978961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.978961 (E_RNA) where: Base-Base interactions energy: -165.368 where: short stacking energy: -72.001 Base-Backbone interact. energy: -0.605 local terms energy: -92.006554 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -247.997234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.997234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.111149 (E_RNA) where: Base-Base interactions energy: -167.124 where: short stacking energy: -73.934 Base-Backbone interact. energy: -0.449 local terms energy: -80.537830 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -245.868834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.868834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.870496 (E_RNA) where: Base-Base interactions energy: -163.589 where: short stacking energy: -69.493 Base-Backbone interact. energy: -0.584 local terms energy: -81.697854 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -247.619002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.619002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.707232 (E_RNA) where: Base-Base interactions energy: -165.813 where: short stacking energy: -71.362 Base-Backbone interact. energy: -0.001 local terms energy: -81.893681 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -243.219381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.219381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.269022 (E_RNA) where: Base-Base interactions energy: -157.736 where: short stacking energy: -71.728 Base-Backbone interact. energy: 0.023 local terms energy: -85.556308 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -215.597927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.597927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.597927 (E_RNA) where: Base-Base interactions energy: -137.387 where: short stacking energy: -61.162 Base-Backbone interact. energy: 1.243 local terms energy: -79.453755 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -20.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -144.137323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.137323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.149165 (E_RNA) where: Base-Base interactions energy: -85.942 where: short stacking energy: -42.318 Base-Backbone interact. energy: -0.462 local terms energy: -57.745169 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -146.221560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.221560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.221560 (E_RNA) where: Base-Base interactions energy: -91.211 where: short stacking energy: -39.255 Base-Backbone interact. energy: -0.264 local terms energy: -54.746015 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -11.301 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -142.821285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.821285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.904267 (E_RNA) where: Base-Base interactions energy: -90.315 where: short stacking energy: -38.195 Base-Backbone interact. energy: -0.178 local terms energy: -52.411189 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -4.361 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -133.934377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.934377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.960171 (E_RNA) where: Base-Base interactions energy: -67.784 where: short stacking energy: -26.473 Base-Backbone interact. energy: -0.239 local terms energy: -65.936941 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -3.106 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -253.528947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.528947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.530393 (E_RNA) where: Base-Base interactions energy: -168.866 where: short stacking energy: -74.292 Base-Backbone interact. energy: -0.079 local terms energy: -84.585926 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -252.317745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.317745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.317745 (E_RNA) where: Base-Base interactions energy: -170.455 where: short stacking energy: -76.010 Base-Backbone interact. energy: -0.006 local terms energy: -81.856423 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -245.029020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.029020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.029020 (E_RNA) where: Base-Base interactions energy: -164.197 where: short stacking energy: -70.723 Base-Backbone interact. energy: -0.698 local terms energy: -80.134775 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -247.278310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.278310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.299717 (E_RNA) where: Base-Base interactions energy: -163.811 where: short stacking energy: -73.197 Base-Backbone interact. energy: -1.225 local terms energy: -82.263750 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -196.642600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.642600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.656553 (E_RNA) where: Base-Base interactions energy: -122.023 where: short stacking energy: -50.757 Base-Backbone interact. energy: -1.281 local terms energy: -73.352353 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -228.065575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.065575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.065575 (E_RNA) where: Base-Base interactions energy: -158.762 where: short stacking energy: -66.804 Base-Backbone interact. energy: -0.021 local terms energy: -69.282583 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -11.670 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -150.132733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.132733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.132733 (E_RNA) where: Base-Base interactions energy: -88.689 where: short stacking energy: -39.931 Base-Backbone interact. energy: -0.411 local terms energy: -61.033185 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -138.144363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.144363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.174816 (E_RNA) where: Base-Base interactions energy: -88.076 where: short stacking energy: -36.840 Base-Backbone interact. energy: -0.154 local terms energy: -49.945358 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -2.533 tors. eta vs tors. theta energy: -0.419 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -147.889682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.889682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.889682 (E_RNA) where: Base-Base interactions energy: -94.068 where: short stacking energy: -40.786 Base-Backbone interact. energy: -0.078 local terms energy: -53.743850 where: bonds (distance) C4'-P energy: -9.683 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -12.282 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -145.368857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.368857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.503877 (E_RNA) where: Base-Base interactions energy: -77.478 where: short stacking energy: -43.205 Base-Backbone interact. energy: -0.913 local terms energy: -67.113125 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -254.516201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.516201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.556390 (E_RNA) where: Base-Base interactions energy: -175.704 where: short stacking energy: -78.522 Base-Backbone interact. energy: 0.282 local terms energy: -79.133967 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -252.130674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.130674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.138482 (E_RNA) where: Base-Base interactions energy: -166.636 where: short stacking energy: -74.113 Base-Backbone interact. energy: -0.140 local terms energy: -85.362822 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -253.586136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.586136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.586136 (E_RNA) where: Base-Base interactions energy: -166.781 where: short stacking energy: -74.400 Base-Backbone interact. energy: -0.155 local terms energy: -86.649409 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -23.515 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -241.911435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.911435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.937719 (E_RNA) where: Base-Base interactions energy: -164.705 where: short stacking energy: -73.095 Base-Backbone interact. energy: -0.591 local terms energy: -76.641767 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -9.753 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -198.241295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.241295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.256070 (E_RNA) where: Base-Base interactions energy: -127.444 where: short stacking energy: -60.732 Base-Backbone interact. energy: 0.294 local terms energy: -71.105860 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -228.528882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.528882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.620512 (E_RNA) where: Base-Base interactions energy: -158.604 where: short stacking energy: -69.903 Base-Backbone interact. energy: -0.009 local terms energy: -70.007856 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -137.337291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.337291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.486141 (E_RNA) where: Base-Base interactions energy: -86.812 where: short stacking energy: -47.909 Base-Backbone interact. energy: 0.501 local terms energy: -51.174470 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -9.891 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -6.013 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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -141.351359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.351359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.392223 (E_RNA) where: Base-Base interactions energy: -82.818 where: short stacking energy: -39.098 Base-Backbone interact. energy: -0.215 local terms energy: -58.358971 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -132.299776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.299776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.392111 (E_RNA) where: Base-Base interactions energy: -81.652 where: short stacking energy: -41.279 Base-Backbone interact. energy: -0.254 local terms energy: -50.485683 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -8.148 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -169.246256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.246256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.246256 (E_RNA) where: Base-Base interactions energy: -99.997 where: short stacking energy: -36.758 Base-Backbone interact. energy: -0.256 local terms energy: -68.993940 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -10.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -253.586675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.586675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.586675 (E_RNA) where: Base-Base interactions energy: -169.151 where: short stacking energy: -72.538 Base-Backbone interact. energy: -0.319 local terms energy: -84.116986 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -254.929978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.929978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.980476 (E_RNA) where: Base-Base interactions energy: -168.391 where: short stacking energy: -77.250 Base-Backbone interact. energy: -0.007 local terms energy: -86.582681 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -255.285150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.285150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.290971 (E_RNA) where: Base-Base interactions energy: -171.365 where: short stacking energy: -71.326 Base-Backbone interact. energy: -0.106 local terms energy: -83.819297 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -242.013671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.013671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.013671 (E_RNA) where: Base-Base interactions energy: -167.844 where: short stacking energy: -72.944 Base-Backbone interact. energy: -0.126 local terms energy: -74.044094 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -10.731 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -231.423557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.423557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.459301 (E_RNA) where: Base-Base interactions energy: -153.169 where: short stacking energy: -63.590 Base-Backbone interact. energy: -0.543 local terms energy: -77.746633 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -195.373577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.373577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.427963 (E_RNA) where: Base-Base interactions energy: -129.487 where: short stacking energy: -66.681 Base-Backbone interact. energy: -0.017 local terms energy: -65.923859 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -153.415810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.415810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.554305 (E_RNA) where: Base-Base interactions energy: -88.233 where: short stacking energy: -39.050 Base-Backbone interact. energy: 0.213 local terms energy: -65.535116 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -134.983461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.983461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.171163 (E_RNA) where: Base-Base interactions energy: -77.009 where: short stacking energy: -40.505 Base-Backbone interact. energy: -0.451 local terms energy: -57.711166 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -8.808 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -9.086 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -150.565744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.565744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.741216 (E_RNA) where: Base-Base interactions energy: -86.619 where: short stacking energy: -44.714 Base-Backbone interact. energy: 1.587 local terms energy: -65.708284 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -8.778 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -129.453221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.453221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.637537 (E_RNA) where: Base-Base interactions energy: -69.287 where: short stacking energy: -30.988 Base-Backbone interact. energy: -0.904 local terms energy: -59.446851 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -255.312980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.312980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.332012 (E_RNA) where: Base-Base interactions energy: -171.267 where: short stacking energy: -70.177 Base-Backbone interact. energy: -0.140 local terms energy: -83.924852 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -250.235856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.235856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.235856 (E_RNA) where: Base-Base interactions energy: -164.899 where: short stacking energy: -72.628 Base-Backbone interact. energy: -0.032 local terms energy: -85.304229 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -250.049466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.049466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.049466 (E_RNA) where: Base-Base interactions energy: -168.331 where: short stacking energy: -76.860 Base-Backbone interact. energy: -0.013 local terms energy: -81.705807 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -234.518785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.518785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.522871 (E_RNA) where: Base-Base interactions energy: -155.018 where: short stacking energy: -69.509 Base-Backbone interact. energy: -0.006 local terms energy: -79.498806 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -239.384184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.384184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.422140 (E_RNA) where: Base-Base interactions energy: -160.989 where: short stacking energy: -72.602 Base-Backbone interact. energy: -0.178 local terms energy: -78.255806 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -21.212 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: 261 Temperature: 1.150000 Total energy: -182.176704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.176704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.277619 (E_RNA) where: Base-Base interactions energy: -108.626 where: short stacking energy: -52.466 Base-Backbone interact. energy: -0.016 local terms energy: -73.636011 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -156.697199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.697199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.004361 (E_RNA) where: Base-Base interactions energy: -90.873 where: short stacking energy: -43.482 Base-Backbone interact. energy: -0.455 local terms energy: -65.676035 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -13.877 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -154.354462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.354462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.397687 (E_RNA) where: Base-Base interactions energy: -97.312 where: short stacking energy: -47.078 Base-Backbone interact. energy: -0.456 local terms energy: -56.629994 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -11.595 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -124.644992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.644992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.808905 (E_RNA) where: Base-Base interactions energy: -72.480 where: short stacking energy: -33.989 Base-Backbone interact. energy: -0.676 local terms energy: -51.652091 where: bonds (distance) C4'-P energy: -8.320 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -10.479 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -1.534 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -141.880191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.880191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.941375 (E_RNA) where: Base-Base interactions energy: -82.256 where: short stacking energy: -43.795 Base-Backbone interact. energy: -0.272 local terms energy: -59.412679 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -10.561 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -257.305734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.305734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.305734 (E_RNA) where: Base-Base interactions energy: -171.907 where: short stacking energy: -78.445 Base-Backbone interact. energy: -0.123 local terms energy: -85.275159 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -23.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -249.576865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.576865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.581985 (E_RNA) where: Base-Base interactions energy: -168.445 where: short stacking energy: -74.203 Base-Backbone interact. energy: -0.005 local terms energy: -81.131730 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -246.554740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.554740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.554740 (E_RNA) where: Base-Base interactions energy: -168.063 where: short stacking energy: -69.125 Base-Backbone interact. energy: -0.225 local terms energy: -78.267408 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -11.089 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -239.910513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.910513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.910513 (E_RNA) where: Base-Base interactions energy: -158.539 where: short stacking energy: -66.510 Base-Backbone interact. energy: -0.022 local terms energy: -81.349033 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -240.920704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.920704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.938775 (E_RNA) where: Base-Base interactions energy: -158.824 where: short stacking energy: -67.398 Base-Backbone interact. energy: -0.251 local terms energy: -81.863176 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -169.393725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.393725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.497951 (E_RNA) where: Base-Base interactions energy: -104.885 where: short stacking energy: -42.185 Base-Backbone interact. energy: -0.817 local terms energy: -63.796064 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -10.499 flat angles P-C4'-P energy: -4.697 tors. eta vs tors. theta energy: -14.364 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -171.345937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.345937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.345937 (E_RNA) where: Base-Base interactions energy: -114.354 where: short stacking energy: -55.085 Base-Backbone interact. energy: -0.031 local terms energy: -56.961417 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -3.505 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -15.639 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -138.604276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.604276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.678621 (E_RNA) where: Base-Base interactions energy: -82.457 where: short stacking energy: -42.235 Base-Backbone interact. energy: 1.412 local terms energy: -57.634464 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -3.995 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -132.556043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.556043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.587570 (E_RNA) where: Base-Base interactions energy: -69.672 where: short stacking energy: -38.659 Base-Backbone interact. energy: -0.602 local terms energy: -62.313887 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -6.226 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -122.304439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.304439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.473068 (E_RNA) where: Base-Base interactions energy: -67.911 where: short stacking energy: -37.352 Base-Backbone interact. energy: 0.271 local terms energy: -54.832861 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -3.499 tors. eta vs tors. theta energy: -8.993 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -255.448195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.448195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.448195 (E_RNA) where: Base-Base interactions energy: -170.921 where: short stacking energy: -78.607 Base-Backbone interact. energy: -0.727 local terms energy: -83.799848 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -258.539911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.539911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.609020 (E_RNA) where: Base-Base interactions energy: -169.766 where: short stacking energy: -75.245 Base-Backbone interact. energy: -0.729 local terms energy: -88.114356 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -260.831769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.831769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.831769 (E_RNA) where: Base-Base interactions energy: -174.017 where: short stacking energy: -75.004 Base-Backbone interact. energy: -0.359 local terms energy: -86.455524 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -245.972752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.972752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.048182 (E_RNA) where: Base-Base interactions energy: -164.632 where: short stacking energy: -75.156 Base-Backbone interact. energy: -0.077 local terms energy: -81.339350 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -238.061703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.061703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.061703 (E_RNA) where: Base-Base interactions energy: -159.563 where: short stacking energy: -68.599 Base-Backbone interact. energy: -0.364 local terms energy: -78.134176 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -172.954302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.954302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.089403 (E_RNA) where: Base-Base interactions energy: -107.006 where: short stacking energy: -51.177 Base-Backbone interact. energy: 0.736 local terms energy: -66.818763 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -160.714355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.714355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.737692 (E_RNA) where: Base-Base interactions energy: -94.232 where: short stacking energy: -45.980 Base-Backbone interact. energy: -0.166 local terms energy: -66.339704 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -149.687034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.687034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.694927 (E_RNA) where: Base-Base interactions energy: -94.881 where: short stacking energy: -40.341 Base-Backbone interact. energy: 0.310 local terms energy: -55.123943 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -7.003 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -169.399562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.399562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.399562 (E_RNA) where: Base-Base interactions energy: -114.547 where: short stacking energy: -53.747 Base-Backbone interact. energy: -0.134 local terms energy: -54.718106 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -4.587 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -130.129925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.129925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.263722 (E_RNA) where: Base-Base interactions energy: -71.517 where: short stacking energy: -41.622 Base-Backbone interact. energy: -0.100 local terms energy: -58.646474 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -263.546099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.546099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.546099 (E_RNA) where: Base-Base interactions energy: -174.965 where: short stacking energy: -79.706 Base-Backbone interact. energy: 1.370 local terms energy: -89.950957 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -252.387829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.387829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.387829 (E_RNA) where: Base-Base interactions energy: -164.225 where: short stacking energy: -70.442 Base-Backbone interact. energy: -0.004 local terms energy: -88.158838 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -248.035967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.035967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.035967 (E_RNA) where: Base-Base interactions energy: -161.062 where: short stacking energy: -77.825 Base-Backbone interact. energy: -0.141 local terms energy: -86.832798 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -241.278587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.278587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.331646 (E_RNA) where: Base-Base interactions energy: -163.781 where: short stacking energy: -69.305 Base-Backbone interact. energy: -0.863 local terms energy: -76.687111 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -11.908 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -244.344638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.344638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.344638 (E_RNA) where: Base-Base interactions energy: -162.503 where: short stacking energy: -72.809 Base-Backbone interact. energy: 0.125 local terms energy: -81.966447 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -187.162985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.162985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.401606 (E_RNA) where: Base-Base interactions energy: -121.973 where: short stacking energy: -55.288 Base-Backbone interact. energy: -0.588 local terms energy: -64.840937 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -11.060 flat angles C4'-P-C4' energy: -5.467 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -165.564219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.564219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.567757 (E_RNA) where: Base-Base interactions energy: -95.251 where: short stacking energy: -40.416 Base-Backbone interact. energy: -0.604 local terms energy: -69.712455 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -155.658797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.658797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.658797 (E_RNA) where: Base-Base interactions energy: -85.566 where: short stacking energy: -41.640 Base-Backbone interact. energy: -0.344 local terms energy: -69.749303 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -140.706771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.706771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.706771 (E_RNA) where: Base-Base interactions energy: -83.682 where: short stacking energy: -45.204 Base-Backbone interact. energy: -0.387 local terms energy: -56.638430 where: bonds (distance) C4'-P energy: -10.415 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -10.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -143.443157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.443157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.471489 (E_RNA) where: Base-Base interactions energy: -87.346 where: short stacking energy: -33.702 Base-Backbone interact. energy: -0.097 local terms energy: -56.028386 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -8.061 flat angles C4'-P-C4' energy: -11.337 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -253.371154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.371154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.380353 (E_RNA) where: Base-Base interactions energy: -159.814 where: short stacking energy: -75.889 Base-Backbone interact. energy: -0.008 local terms energy: -93.558404 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -248.073149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.073149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.106775 (E_RNA) where: Base-Base interactions energy: -163.156 where: short stacking energy: -68.379 Base-Backbone interact. energy: -0.286 local terms energy: -84.664550 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -23.834 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -248.191149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.191149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.191149 (E_RNA) where: Base-Base interactions energy: -168.742 where: short stacking energy: -74.651 Base-Backbone interact. energy: -0.063 local terms energy: -79.386673 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -245.101951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.101951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.223318 (E_RNA) where: Base-Base interactions energy: -162.845 where: short stacking energy: -69.497 Base-Backbone interact. energy: -0.635 local terms energy: -81.743836 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -10.793 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -22.789 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: 265 Temperature: 1.100000 Total energy: -228.122245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.122245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.153768 (E_RNA) where: Base-Base interactions energy: -154.136 where: short stacking energy: -68.639 Base-Backbone interact. energy: -0.047 local terms energy: -73.970908 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -235.753852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.753852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.851724 (E_RNA) where: Base-Base interactions energy: -156.725 where: short stacking energy: -68.623 Base-Backbone interact. energy: -0.200 local terms energy: -78.927681 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -9.412 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -186.858200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.858200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.858200 (E_RNA) where: Base-Base interactions energy: -119.307 where: short stacking energy: -50.357 Base-Backbone interact. energy: -1.199 local terms energy: -66.351514 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -13.510 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -155.541856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.541856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.790592 (E_RNA) where: Base-Base interactions energy: -93.978 where: short stacking energy: -41.767 Base-Backbone interact. energy: -0.269 local terms energy: -61.543219 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -10.083 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: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -141.789771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.789771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.810332 (E_RNA) where: Base-Base interactions energy: -88.984 where: short stacking energy: -37.756 Base-Backbone interact. energy: -0.272 local terms energy: -52.554270 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -4.363 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -151.401363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.401363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.537105 (E_RNA) where: Base-Base interactions energy: -98.914 where: short stacking energy: -48.921 Base-Backbone interact. energy: -0.131 local terms energy: -52.492519 where: bonds (distance) C4'-P energy: -8.734 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -261.216581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.216581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.216581 (E_RNA) where: Base-Base interactions energy: -170.094 where: short stacking energy: -76.831 Base-Backbone interact. energy: -0.000 local terms energy: -91.122055 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -250.850571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.850571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.856742 (E_RNA) where: Base-Base interactions energy: -167.301 where: short stacking energy: -72.423 Base-Backbone interact. energy: -0.011 local terms energy: -83.545366 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -249.828217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.828217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.907391 (E_RNA) where: Base-Base interactions energy: -163.517 where: short stacking energy: -66.182 Base-Backbone interact. energy: -0.003 local terms energy: -86.387906 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -240.908006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.908006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.908006 (E_RNA) where: Base-Base interactions energy: -164.576 where: short stacking energy: -69.369 Base-Backbone interact. energy: -0.130 local terms energy: -76.202601 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -10.047 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -23.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -232.163033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.163033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.187685 (E_RNA) where: Base-Base interactions energy: -158.470 where: short stacking energy: -67.428 Base-Backbone interact. energy: -0.120 local terms energy: -73.596866 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -236.241376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.241376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.258864 (E_RNA) where: Base-Base interactions energy: -153.812 where: short stacking energy: -66.409 Base-Backbone interact. energy: -0.609 local terms energy: -81.837551 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -170.560407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.560407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.587546 (E_RNA) where: Base-Base interactions energy: -101.748 where: short stacking energy: -39.616 Base-Backbone interact. energy: -1.112 local terms energy: -67.726790 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -13.745 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -157.727575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.727575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.727575 (E_RNA) where: Base-Base interactions energy: -90.206 where: short stacking energy: -43.146 Base-Backbone interact. energy: -0.509 local terms energy: -67.011957 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -13.585 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -172.107577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.107577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.141516 (E_RNA) where: Base-Base interactions energy: -112.014 where: short stacking energy: -48.501 Base-Backbone interact. energy: -0.035 local terms energy: -60.092783 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -148.822214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.822214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.861101 (E_RNA) where: Base-Base interactions energy: -89.582 where: short stacking energy: -44.780 Base-Backbone interact. energy: -0.179 local terms energy: -59.099743 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -259.501666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.501666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.542358 (E_RNA) where: Base-Base interactions energy: -165.585 where: short stacking energy: -78.540 Base-Backbone interact. energy: -0.001 local terms energy: -93.955480 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -255.987270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.987270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.018768 (E_RNA) where: Base-Base interactions energy: -178.394 where: short stacking energy: -77.056 Base-Backbone interact. energy: -0.168 local terms energy: -77.456330 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -248.802359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.802359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.861869 (E_RNA) where: Base-Base interactions energy: -169.471 where: short stacking energy: -72.216 Base-Backbone interact. energy: -0.337 local terms energy: -79.053656 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -232.295639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.295639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.295639 (E_RNA) where: Base-Base interactions energy: -160.916 where: short stacking energy: -70.565 Base-Backbone interact. energy: 0.048 local terms energy: -71.427029 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -238.350710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.350710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.411126 (E_RNA) where: Base-Base interactions energy: -165.884 where: short stacking energy: -68.304 Base-Backbone interact. energy: -0.124 local terms energy: -72.403472 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -235.974184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.974184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.974184 (E_RNA) where: Base-Base interactions energy: -158.329 where: short stacking energy: -71.373 Base-Backbone interact. energy: -0.323 local terms energy: -77.322052 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -164.283082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.283082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.283082 (E_RNA) where: Base-Base interactions energy: -102.380 where: short stacking energy: -43.958 Base-Backbone interact. energy: -0.068 local terms energy: -61.835009 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -9.625 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -12.095 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -158.149181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.149181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.149181 (E_RNA) where: Base-Base interactions energy: -90.079 where: short stacking energy: -37.135 Base-Backbone interact. energy: -1.430 local terms energy: -66.640101 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -10.669 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -175.382844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.382844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.390146 (E_RNA) where: Base-Base interactions energy: -101.114 where: short stacking energy: -52.472 Base-Backbone interact. energy: -0.007 local terms energy: -74.268752 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -11.373 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -128.560001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.560001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.831145 (E_RNA) where: Base-Base interactions energy: -73.606 where: short stacking energy: -33.023 Base-Backbone interact. energy: -0.602 local terms energy: -54.623248 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -3.906 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -253.648596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.648596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.652297 (E_RNA) where: Base-Base interactions energy: -166.362 where: short stacking energy: -71.848 Base-Backbone interact. energy: -1.103 local terms energy: -86.187270 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -252.029698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.029698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.241613 (E_RNA) where: Base-Base interactions energy: -164.633 where: short stacking energy: -74.914 Base-Backbone interact. energy: -0.331 local terms energy: -87.277833 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -245.195669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.195669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.195669 (E_RNA) where: Base-Base interactions energy: -159.692 where: short stacking energy: -65.348 Base-Backbone interact. energy: -0.000 local terms energy: -85.503802 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -246.004255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.004255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.041501 (E_RNA) where: Base-Base interactions energy: -161.595 where: short stacking energy: -75.572 Base-Backbone interact. energy: -0.035 local terms energy: -84.411745 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -229.708807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.708807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.715458 (E_RNA) where: Base-Base interactions energy: -161.871 where: short stacking energy: -69.259 Base-Backbone interact. energy: -0.001 local terms energy: -67.843525 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -10.605 flat angles P-C4'-P energy: -4.918 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -237.437622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.437622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.556993 (E_RNA) where: Base-Base interactions energy: -159.457 where: short stacking energy: -74.121 Base-Backbone interact. energy: -0.019 local terms energy: -78.081097 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -10.848 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -166.338718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.338718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.338718 (E_RNA) where: Base-Base interactions energy: -101.230 where: short stacking energy: -46.831 Base-Backbone interact. energy: -0.714 local terms energy: -64.394591 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -158.433825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.433825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.524550 (E_RNA) where: Base-Base interactions energy: -92.409 where: short stacking energy: -39.020 Base-Backbone interact. energy: -0.513 local terms energy: -65.601804 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -11.765 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -161.602517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.602517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.627831 (E_RNA) where: Base-Base interactions energy: -97.183 where: short stacking energy: -39.087 Base-Backbone interact. energy: -0.316 local terms energy: -64.129330 where: bonds (distance) C4'-P energy: -10.564 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -117.083258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.083258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.140305 (E_RNA) where: Base-Base interactions energy: -70.983 where: short stacking energy: -31.300 Base-Backbone interact. energy: -0.062 local terms energy: -46.095630 where: bonds (distance) C4'-P energy: -8.416 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -1.145 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -254.604440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.604440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.628624 (E_RNA) where: Base-Base interactions energy: -172.547 where: short stacking energy: -75.843 Base-Backbone interact. energy: -0.108 local terms energy: -81.973072 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -252.773260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.773260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.852420 (E_RNA) where: Base-Base interactions energy: -164.991 where: short stacking energy: -73.149 Base-Backbone interact. energy: -0.013 local terms energy: -87.849015 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -245.524579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.524579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.543747 (E_RNA) where: Base-Base interactions energy: -160.830 where: short stacking energy: -68.506 Base-Backbone interact. energy: -0.247 local terms energy: -84.466891 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -247.444748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.444748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.444748 (E_RNA) where: Base-Base interactions energy: -171.492 where: short stacking energy: -72.134 Base-Backbone interact. energy: -0.022 local terms energy: -75.931496 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -237.407457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.407457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.428462 (E_RNA) where: Base-Base interactions energy: -157.961 where: short stacking energy: -67.288 Base-Backbone interact. energy: -0.288 local terms energy: -79.178978 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -238.938318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.938318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.938318 (E_RNA) where: Base-Base interactions energy: -160.008 where: short stacking energy: -67.576 Base-Backbone interact. energy: -0.680 local terms energy: -78.251273 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -165.811624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.811624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.830888 (E_RNA) where: Base-Base interactions energy: -97.918 where: short stacking energy: -41.001 Base-Backbone interact. energy: 0.304 local terms energy: -68.216643 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -161.031363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.031363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.031363 (E_RNA) where: Base-Base interactions energy: -95.309 where: short stacking energy: -42.595 Base-Backbone interact. energy: -0.346 local terms energy: -65.375661 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -11.003 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -147.093183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.093183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.093183 (E_RNA) where: Base-Base interactions energy: -85.987 where: short stacking energy: -42.346 Base-Backbone interact. energy: 1.274 local terms energy: -62.380355 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -12.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -129.113237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.113237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.142212 (E_RNA) where: Base-Base interactions energy: -86.848 where: short stacking energy: -37.441 Base-Backbone interact. energy: 0.289 local terms energy: -42.583721 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: 0.826 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -254.955096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.955096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.955096 (E_RNA) where: Base-Base interactions energy: -174.013 where: short stacking energy: -72.725 Base-Backbone interact. energy: -0.000 local terms energy: -80.941305 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -252.132130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.132130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.193599 (E_RNA) where: Base-Base interactions energy: -161.721 where: short stacking energy: -72.690 Base-Backbone interact. energy: -0.123 local terms energy: -90.350154 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -25.102 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: 270 Temperature: 1.000000 Total energy: -251.999249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.999249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.004665 (E_RNA) where: Base-Base interactions energy: -165.458 where: short stacking energy: -68.894 Base-Backbone interact. energy: -0.649 local terms energy: -85.898117 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -234.623076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.623076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.633206 (E_RNA) where: Base-Base interactions energy: -160.830 where: short stacking energy: -66.573 Base-Backbone interact. energy: -0.704 local terms energy: -73.098660 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -248.305468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.305468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.353282 (E_RNA) where: Base-Base interactions energy: -169.703 where: short stacking energy: -76.908 Base-Backbone interact. energy: -0.033 local terms energy: -78.617820 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -242.241393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.241393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.241393 (E_RNA) where: Base-Base interactions energy: -156.450 where: short stacking energy: -73.425 Base-Backbone interact. energy: -0.004 local terms energy: -85.787153 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -160.045557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.045557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.045557 (E_RNA) where: Base-Base interactions energy: -108.617 where: short stacking energy: -49.534 Base-Backbone interact. energy: -0.045 local terms energy: -51.383240 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -7.582 flat angles C4'-P-C4' energy: -10.678 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -10.707 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -146.501471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.501471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.682337 (E_RNA) where: Base-Base interactions energy: -90.486 where: short stacking energy: -38.517 Base-Backbone interact. energy: -0.087 local terms energy: -56.109285 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -11.068 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -133.803989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.803989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.812424 (E_RNA) where: Base-Base interactions energy: -81.938 where: short stacking energy: -41.656 Base-Backbone interact. energy: -0.466 local terms energy: -51.408479 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -0.499 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -131.036265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.036265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.566085 (E_RNA) where: Base-Base interactions energy: -75.230 where: short stacking energy: -42.474 Base-Backbone interact. energy: -0.109 local terms energy: -56.227435 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -10.255 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -248.799476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.799476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.799476 (E_RNA) where: Base-Base interactions energy: -167.046 where: short stacking energy: -73.364 Base-Backbone interact. energy: -0.005 local terms energy: -81.748806 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -251.759045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.759045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.773723 (E_RNA) where: Base-Base interactions energy: -162.361 where: short stacking energy: -71.608 Base-Backbone interact. energy: -0.001 local terms energy: -89.411645 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -248.566376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.566376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.566376 (E_RNA) where: Base-Base interactions energy: -161.920 where: short stacking energy: -77.901 Base-Backbone interact. energy: -0.611 local terms energy: -86.035364 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -249.057843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.057843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.057843 (E_RNA) where: Base-Base interactions energy: -159.676 where: short stacking energy: -66.381 Base-Backbone interact. energy: -0.594 local terms energy: -88.787680 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -226.486864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.486864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.486864 (E_RNA) where: Base-Base interactions energy: -151.955 where: short stacking energy: -60.726 Base-Backbone interact. energy: -0.148 local terms energy: -74.383962 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -223.367402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.367402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.374637 (E_RNA) where: Base-Base interactions energy: -145.349 where: short stacking energy: -59.020 Base-Backbone interact. energy: 0.511 local terms energy: -78.536318 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -164.696803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.696803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.696803 (E_RNA) where: Base-Base interactions energy: -102.383 where: short stacking energy: -43.625 Base-Backbone interact. energy: -0.252 local terms energy: -62.061807 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -142.647915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.647915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.751298 (E_RNA) where: Base-Base interactions energy: -84.463 where: short stacking energy: -42.666 Base-Backbone interact. energy: -0.265 local terms energy: -58.022573 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -3.978 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -144.337704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.337704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.517453 (E_RNA) where: Base-Base interactions energy: -79.569 where: short stacking energy: -46.805 Base-Backbone interact. energy: -0.077 local terms energy: -64.871893 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -11.620 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -141.775907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.775907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.955742 (E_RNA) where: Base-Base interactions energy: -89.905 where: short stacking energy: -32.020 Base-Backbone interact. energy: -0.449 local terms energy: -51.601200 where: bonds (distance) C4'-P energy: -5.496 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -260.142110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.142110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.182026 (E_RNA) where: Base-Base interactions energy: -176.235 where: short stacking energy: -74.028 Base-Backbone interact. energy: -0.096 local terms energy: -83.851005 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -254.032105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.032105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.040885 (E_RNA) where: Base-Base interactions energy: -167.881 where: short stacking energy: -67.356 Base-Backbone interact. energy: -0.054 local terms energy: -86.105295 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -247.388733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.388733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.388733 (E_RNA) where: Base-Base interactions energy: -175.499 where: short stacking energy: -71.873 Base-Backbone interact. energy: -0.465 local terms energy: -71.425373 where: bonds (distance) C4'-P energy: -10.531 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -242.028194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.028194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.028194 (E_RNA) where: Base-Base interactions energy: -158.710 where: short stacking energy: -70.323 Base-Backbone interact. energy: -0.043 local terms energy: -83.274273 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -236.094995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.094995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.104843 (E_RNA) where: Base-Base interactions energy: -164.547 where: short stacking energy: -73.717 Base-Backbone interact. energy: -0.031 local terms energy: -71.526051 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -228.132565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.132565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.276440 (E_RNA) where: Base-Base interactions energy: -151.129 where: short stacking energy: -63.892 Base-Backbone interact. energy: -0.099 local terms energy: -77.049268 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -182.769306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.769306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.808212 (E_RNA) where: Base-Base interactions energy: -116.347 where: short stacking energy: -55.278 Base-Backbone interact. energy: -0.445 local terms energy: -66.015780 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -124.683599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.683599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.751541 (E_RNA) where: Base-Base interactions energy: -74.977 where: short stacking energy: -30.834 Base-Backbone interact. energy: -1.024 local terms energy: -48.750752 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -5.186 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -148.964918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.964918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.088961 (E_RNA) where: Base-Base interactions energy: -87.445 where: short stacking energy: -42.890 Base-Backbone interact. energy: 1.002 local terms energy: -62.645781 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -8.650 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -143.137857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.137857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.137857 (E_RNA) where: Base-Base interactions energy: -90.757 where: short stacking energy: -43.363 Base-Backbone interact. energy: 4.129 local terms energy: -56.509232 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -259.270259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.270259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.271637 (E_RNA) where: Base-Base interactions energy: -171.050 where: short stacking energy: -69.477 Base-Backbone interact. energy: -0.690 local terms energy: -87.531764 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -22.468 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -249.369910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.369910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.369910 (E_RNA) where: Base-Base interactions energy: -165.060 where: short stacking energy: -79.338 Base-Backbone interact. energy: -0.001 local terms energy: -84.309266 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -247.770396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.770396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.893464 (E_RNA) where: Base-Base interactions energy: -169.513 where: short stacking energy: -73.418 Base-Backbone interact. energy: -0.001 local terms energy: -78.379267 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -10.807 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -235.271977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.271977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.293080 (E_RNA) where: Base-Base interactions energy: -151.214 where: short stacking energy: -70.899 Base-Backbone interact. energy: 0.016 local terms energy: -84.095342 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -233.206846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.206846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.265069 (E_RNA) where: Base-Base interactions energy: -161.610 where: short stacking energy: -66.723 Base-Backbone interact. energy: -0.710 local terms energy: -70.945138 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -221.361225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.361225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.408188 (E_RNA) where: Base-Base interactions energy: -143.557 where: short stacking energy: -66.363 Base-Backbone interact. energy: -0.685 local terms energy: -77.165715 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -181.561824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.561824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.679891 (E_RNA) where: Base-Base interactions energy: -112.113 where: short stacking energy: -46.741 Base-Backbone interact. energy: -0.072 local terms energy: -69.494594 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -165.365619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.365619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.458748 (E_RNA) where: Base-Base interactions energy: -100.857 where: short stacking energy: -42.408 Base-Backbone interact. energy: -0.262 local terms energy: -64.339564 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -136.595098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.595098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.830858 (E_RNA) where: Base-Base interactions energy: -79.637 where: short stacking energy: -35.715 Base-Backbone interact. energy: 1.152 local terms energy: -58.345951 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -11.090 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -146.485444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.485444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.586119 (E_RNA) where: Base-Base interactions energy: -89.056 where: short stacking energy: -40.288 Base-Backbone interact. energy: -0.183 local terms energy: -57.347002 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -10.558 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -249.339762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.339762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.350962 (E_RNA) where: Base-Base interactions energy: -165.942 where: short stacking energy: -72.334 Base-Backbone interact. energy: -0.595 local terms energy: -82.814356 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -248.485986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.485986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.494950 (E_RNA) where: Base-Base interactions energy: -159.823 where: short stacking energy: -69.953 Base-Backbone interact. energy: -0.089 local terms energy: -88.582527 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -248.143967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.143967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.149457 (E_RNA) where: Base-Base interactions energy: -158.323 where: short stacking energy: -71.039 Base-Backbone interact. energy: -0.519 local terms energy: -89.308147 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -239.130436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.130436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.199785 (E_RNA) where: Base-Base interactions energy: -160.229 where: short stacking energy: -66.259 Base-Backbone interact. energy: -0.173 local terms energy: -78.797816 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -22.343 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -230.658776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.658776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.682058 (E_RNA) where: Base-Base interactions energy: -161.246 where: short stacking energy: -67.883 Base-Backbone interact. energy: -0.003 local terms energy: -69.433487 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -10.790 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -233.884919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.884919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.890812 (E_RNA) where: Base-Base interactions energy: -157.673 where: short stacking energy: -66.657 Base-Backbone interact. energy: -0.015 local terms energy: -76.202689 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -182.369273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.369273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.393412 (E_RNA) where: Base-Base interactions energy: -121.186 where: short stacking energy: -52.497 Base-Backbone interact. energy: -0.254 local terms energy: -60.952824 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -15.775 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -146.756084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.756084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.757017 (E_RNA) where: Base-Base interactions energy: -84.224 where: short stacking energy: -41.487 Base-Backbone interact. energy: -0.998 local terms energy: -61.535290 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -14.037 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -138.125481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.125481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.129812 (E_RNA) where: Base-Base interactions energy: -89.891 where: short stacking energy: -39.959 Base-Backbone interact. energy: -0.856 local terms energy: -47.383452 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -7.233 flat angles C4'-P-C4' energy: -6.716 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -8.924 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -129.598184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.598184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.660256 (E_RNA) where: Base-Base interactions energy: -73.450 where: short stacking energy: -34.222 Base-Backbone interact. energy: -0.970 local terms energy: -55.239405 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -10.312 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -256.460458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.460458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.523281 (E_RNA) where: Base-Base interactions energy: -177.296 where: short stacking energy: -76.363 Base-Backbone interact. energy: -0.212 local terms energy: -79.015295 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -258.985988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.985988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.985988 (E_RNA) where: Base-Base interactions energy: -166.983 where: short stacking energy: -75.378 Base-Backbone interact. energy: -0.008 local terms energy: -91.995009 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -242.769326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.769326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.939817 (E_RNA) where: Base-Base interactions energy: -159.266 where: short stacking energy: -72.192 Base-Backbone interact. energy: -0.443 local terms energy: -83.231012 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -25.202 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: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -243.545388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.545388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.642994 (E_RNA) where: Base-Base interactions energy: -160.876 where: short stacking energy: -68.992 Base-Backbone interact. energy: -0.216 local terms energy: -82.550839 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -21.910 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: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -231.031239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.031239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.051040 (E_RNA) where: Base-Base interactions energy: -153.505 where: short stacking energy: -63.509 Base-Backbone interact. energy: -0.471 local terms energy: -77.074743 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -236.480194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.480194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.528243 (E_RNA) where: Base-Base interactions energy: -157.597 where: short stacking energy: -60.258 Base-Backbone interact. energy: -0.031 local terms energy: -78.900239 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -190.804412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.804412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.877231 (E_RNA) where: Base-Base interactions energy: -126.104 where: short stacking energy: -53.949 Base-Backbone interact. energy: -0.301 local terms energy: -64.472152 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -13.362 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -162.296386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.296386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.396966 (E_RNA) where: Base-Base interactions energy: -101.616 where: short stacking energy: -39.552 Base-Backbone interact. energy: 0.169 local terms energy: -60.950214 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -7.831 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -144.731903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.731903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.733825 (E_RNA) where: Base-Base interactions energy: -85.675 where: short stacking energy: -37.497 Base-Backbone interact. energy: -0.430 local terms energy: -58.628213 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -132.054451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.054451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.125566 (E_RNA) where: Base-Base interactions energy: -75.737 where: short stacking energy: -37.840 Base-Backbone interact. energy: -0.944 local terms energy: -55.443799 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -256.275897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.275897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.452171 (E_RNA) where: Base-Base interactions energy: -173.539 where: short stacking energy: -79.862 Base-Backbone interact. energy: -0.081 local terms energy: -82.831935 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -251.677188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.677188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.677188 (E_RNA) where: Base-Base interactions energy: -162.950 where: short stacking energy: -70.928 Base-Backbone interact. energy: -0.509 local terms energy: -88.218255 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -250.916084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.916084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.941109 (E_RNA) where: Base-Base interactions energy: -164.888 where: short stacking energy: -70.459 Base-Backbone interact. energy: -0.763 local terms energy: -85.289409 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -234.078758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.078758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.272725 (E_RNA) where: Base-Base interactions energy: -158.047 where: short stacking energy: -63.895 Base-Backbone interact. energy: -0.223 local terms energy: -76.003272 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -240.821652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.821652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.840635 (E_RNA) where: Base-Base interactions energy: -164.139 where: short stacking energy: -66.250 Base-Backbone interact. energy: -0.083 local terms energy: -76.618568 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -212.200562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.200562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.342576 (E_RNA) where: Base-Base interactions energy: -137.624 where: short stacking energy: -55.260 Base-Backbone interact. energy: -0.922 local terms energy: -73.796392 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -150.525631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.525631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.595973 (E_RNA) where: Base-Base interactions energy: -90.573 where: short stacking energy: -48.390 Base-Backbone interact. energy: -0.442 local terms energy: -59.581452 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -11.421 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -8.270 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -180.473496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.473496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.485236 (E_RNA) where: Base-Base interactions energy: -108.366 where: short stacking energy: -56.630 Base-Backbone interact. energy: -0.499 local terms energy: -71.619736 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -12.081 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -137.351780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.351780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.398270 (E_RNA) where: Base-Base interactions energy: -80.023 where: short stacking energy: -36.855 Base-Backbone interact. energy: -1.084 local terms energy: -56.290730 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -137.237957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.237957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.254304 (E_RNA) where: Base-Base interactions energy: -82.078 where: short stacking energy: -42.286 Base-Backbone interact. energy: -0.126 local terms energy: -55.049919 where: bonds (distance) C4'-P energy: -9.790 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -254.789851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.789851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.789851 (E_RNA) where: Base-Base interactions energy: -168.174 where: short stacking energy: -74.298 Base-Backbone interact. energy: -0.046 local terms energy: -86.570229 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -249.571698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.571698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.659324 (E_RNA) where: Base-Base interactions energy: -165.818 where: short stacking energy: -72.174 Base-Backbone interact. energy: -0.527 local terms energy: -83.313645 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -242.692373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.692373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.694750 (E_RNA) where: Base-Base interactions energy: -165.344 where: short stacking energy: -74.788 Base-Backbone interact. energy: -0.058 local terms energy: -77.293072 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -231.833278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.833278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.005673 (E_RNA) where: Base-Base interactions energy: -152.588 where: short stacking energy: -73.212 Base-Backbone interact. energy: -0.066 local terms energy: -79.351709 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -228.757225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.757225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.757225 (E_RNA) where: Base-Base interactions energy: -148.306 where: short stacking energy: -63.031 Base-Backbone interact. energy: -0.929 local terms energy: -79.521750 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -231.928399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.928399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.928399 (E_RNA) where: Base-Base interactions energy: -158.525 where: short stacking energy: -64.889 Base-Backbone interact. energy: -0.550 local terms energy: -72.853151 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -157.834616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.834616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.869744 (E_RNA) where: Base-Base interactions energy: -92.412 where: short stacking energy: -49.117 Base-Backbone interact. energy: -0.208 local terms energy: -65.249130 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -162.731290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.731290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.812797 (E_RNA) where: Base-Base interactions energy: -102.004 where: short stacking energy: -41.845 Base-Backbone interact. energy: -0.355 local terms energy: -60.453105 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -139.203274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.203274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.274882 (E_RNA) where: Base-Base interactions energy: -77.553 where: short stacking energy: -34.067 Base-Backbone interact. energy: -0.179 local terms energy: -61.543213 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -123.270369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.270369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.556664 (E_RNA) where: Base-Base interactions energy: -69.649 where: short stacking energy: -32.188 Base-Backbone interact. energy: 0.180 local terms energy: -54.087730 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -10.234 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -251.130641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.130641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.217343 (E_RNA) where: Base-Base interactions energy: -165.274 where: short stacking energy: -74.499 Base-Backbone interact. energy: 0.656 local terms energy: -86.599676 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -250.169399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.169399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.169399 (E_RNA) where: Base-Base interactions energy: -169.291 where: short stacking energy: -74.915 Base-Backbone interact. energy: -0.003 local terms energy: -80.876197 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -241.295576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.295576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.295576 (E_RNA) where: Base-Base interactions energy: -163.361 where: short stacking energy: -70.700 Base-Backbone interact. energy: -0.239 local terms energy: -77.695507 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -240.723301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.723301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.723301 (E_RNA) where: Base-Base interactions energy: -168.711 where: short stacking energy: -77.329 Base-Backbone interact. energy: -0.458 local terms energy: -71.554269 where: bonds (distance) C4'-P energy: -11.694 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -242.710413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.710413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.710413 (E_RNA) where: Base-Base interactions energy: -155.779 where: short stacking energy: -68.703 Base-Backbone interact. energy: -0.642 local terms energy: -86.289640 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -211.567981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.567981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.567981 (E_RNA) where: Base-Base interactions energy: -137.915 where: short stacking energy: -63.235 Base-Backbone interact. energy: 0.759 local terms energy: -74.411193 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -20.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -163.717046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.717046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.717046 (E_RNA) where: Base-Base interactions energy: -101.075 where: short stacking energy: -44.486 Base-Backbone interact. energy: -0.619 local terms energy: -62.022564 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -11.742 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -139.367049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.367049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.452926 (E_RNA) where: Base-Base interactions energy: -83.038 where: short stacking energy: -35.593 Base-Backbone interact. energy: 0.201 local terms energy: -56.615658 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -148.817039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.817039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.817039 (E_RNA) where: Base-Base interactions energy: -83.621 where: short stacking energy: -37.192 Base-Backbone interact. energy: -0.141 local terms energy: -65.054801 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -119.683164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.683164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.761045 (E_RNA) where: Base-Base interactions energy: -66.162 where: short stacking energy: -20.665 Base-Backbone interact. energy: 0.729 local terms energy: -54.328352 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -4.708 tors. eta vs tors. theta energy: -4.323 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -251.678554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.678554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.693943 (E_RNA) where: Base-Base interactions energy: -168.708 where: short stacking energy: -73.698 Base-Backbone interact. energy: -0.240 local terms energy: -82.745837 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -256.130321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.130321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.146220 (E_RNA) where: Base-Base interactions energy: -169.928 where: short stacking energy: -68.500 Base-Backbone interact. energy: -0.575 local terms energy: -85.643296 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -252.052051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.052051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.052051 (E_RNA) where: Base-Base interactions energy: -169.018 where: short stacking energy: -70.582 Base-Backbone interact. energy: -0.001 local terms energy: -83.033192 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -244.665251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.665251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.678953 (E_RNA) where: Base-Base interactions energy: -154.807 where: short stacking energy: -71.553 Base-Backbone interact. energy: -0.042 local terms energy: -89.829348 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -245.896977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.896977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.919244 (E_RNA) where: Base-Base interactions energy: -163.281 where: short stacking energy: -75.082 Base-Backbone interact. energy: -0.592 local terms energy: -82.046573 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -212.458364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.458364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.491283 (E_RNA) where: Base-Base interactions energy: -138.919 where: short stacking energy: -56.946 Base-Backbone interact. energy: -0.291 local terms energy: -73.280917 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -160.704758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.704758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.713470 (E_RNA) where: Base-Base interactions energy: -93.468 where: short stacking energy: -51.311 Base-Backbone interact. energy: -0.040 local terms energy: -67.205654 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -9.895 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -158.845358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.845358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.864630 (E_RNA) where: Base-Base interactions energy: -104.881 where: short stacking energy: -47.758 Base-Backbone interact. energy: -0.391 local terms energy: -53.592927 where: bonds (distance) C4'-P energy: -8.216 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -10.533 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -150.631790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.631790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.708436 (E_RNA) where: Base-Base interactions energy: -88.039 where: short stacking energy: -36.517 Base-Backbone interact. energy: 0.972 local terms energy: -63.641168 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -134.972847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.972847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.058514 (E_RNA) where: Base-Base interactions energy: -80.514 where: short stacking energy: -37.009 Base-Backbone interact. energy: -0.484 local terms energy: -54.060886 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -257.990293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.990293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.092741 (E_RNA) where: Base-Base interactions energy: -173.512 where: short stacking energy: -76.433 Base-Backbone interact. energy: -0.314 local terms energy: -84.267318 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -253.155745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.155745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.155745 (E_RNA) where: Base-Base interactions energy: -165.871 where: short stacking energy: -70.289 Base-Backbone interact. energy: -0.070 local terms energy: -87.214763 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -243.119010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.119010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.119010 (E_RNA) where: Base-Base interactions energy: -160.177 where: short stacking energy: -76.897 Base-Backbone interact. energy: -0.000 local terms energy: -82.941416 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -239.918021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.918021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.969419 (E_RNA) where: Base-Base interactions energy: -157.067 where: short stacking energy: -71.171 Base-Backbone interact. energy: -0.002 local terms energy: -82.900100 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -208.239326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.239326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.264330 (E_RNA) where: Base-Base interactions energy: -132.050 where: short stacking energy: -61.337 Base-Backbone interact. energy: 1.124 local terms energy: -77.338805 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -236.571824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.571824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.637842 (E_RNA) where: Base-Base interactions energy: -160.665 where: short stacking energy: -71.845 Base-Backbone interact. energy: -0.594 local terms energy: -75.378354 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -175.384202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.384202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.384202 (E_RNA) where: Base-Base interactions energy: -101.612 where: short stacking energy: -44.980 Base-Backbone interact. energy: -0.687 local terms energy: -73.085642 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -141.054402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.054402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.261520 (E_RNA) where: Base-Base interactions energy: -68.703 where: short stacking energy: -36.994 Base-Backbone interact. energy: -0.380 local terms energy: -72.179021 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -157.317447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.317447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.366991 (E_RNA) where: Base-Base interactions energy: -95.409 where: short stacking energy: -36.086 Base-Backbone interact. energy: -0.412 local terms energy: -61.546018 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -122.258494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.258494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.303361 (E_RNA) where: Base-Base interactions energy: -69.481 where: short stacking energy: -29.831 Base-Backbone interact. energy: 1.981 local terms energy: -54.802848 where: bonds (distance) C4'-P energy: -8.158 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -256.969536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.969536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.010364 (E_RNA) where: Base-Base interactions energy: -176.397 where: short stacking energy: -82.423 Base-Backbone interact. energy: -0.807 local terms energy: -79.806917 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -251.091538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.091538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.114991 (E_RNA) where: Base-Base interactions energy: -161.994 where: short stacking energy: -73.522 Base-Backbone interact. energy: -0.764 local terms energy: -88.357723 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -232.257428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.257428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.400475 (E_RNA) where: Base-Base interactions energy: -147.050 where: short stacking energy: -57.160 Base-Backbone interact. energy: -0.875 local terms energy: -84.476086 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -18.717 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: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -210.963788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.963788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.965238 (E_RNA) where: Base-Base interactions energy: -137.742 where: short stacking energy: -59.858 Base-Backbone interact. energy: -0.020 local terms energy: -73.203206 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -236.679148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.679148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.784856 (E_RNA) where: Base-Base interactions energy: -159.865 where: short stacking energy: -64.937 Base-Backbone interact. energy: -0.019 local terms energy: -76.900752 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -227.415465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.415465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.499984 (E_RNA) where: Base-Base interactions energy: -162.163 where: short stacking energy: -68.590 Base-Backbone interact. energy: -0.180 local terms energy: -65.156540 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -156.784786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.784786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.801462 (E_RNA) where: Base-Base interactions energy: -91.890 where: short stacking energy: -34.697 Base-Backbone interact. energy: -0.566 local terms energy: -64.345822 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -10.312 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -141.672653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.672653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.949428 (E_RNA) where: Base-Base interactions energy: -79.866 where: short stacking energy: -33.967 Base-Backbone interact. energy: -0.666 local terms energy: -61.416973 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -138.292795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.292795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.353690 (E_RNA) where: Base-Base interactions energy: -79.492 where: short stacking energy: -32.246 Base-Backbone interact. energy: -0.598 local terms energy: -58.264125 where: bonds (distance) C4'-P energy: -8.275 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -141.992683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.992683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.017569 (E_RNA) where: Base-Base interactions energy: -78.033 where: short stacking energy: -42.138 Base-Backbone interact. energy: -0.592 local terms energy: -63.392093 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -5.257 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -13.212 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -261.425380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.425380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.463525 (E_RNA) where: Base-Base interactions energy: -172.880 where: short stacking energy: -78.007 Base-Backbone interact. energy: -0.418 local terms energy: -88.166190 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -249.258247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.258247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.370302 (E_RNA) where: Base-Base interactions energy: -163.629 where: short stacking energy: -71.181 Base-Backbone interact. energy: -0.050 local terms energy: -85.691323 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -248.420119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.420119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.420119 (E_RNA) where: Base-Base interactions energy: -166.170 where: short stacking energy: -73.011 Base-Backbone interact. energy: -0.395 local terms energy: -81.855740 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -239.819950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.819950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.842987 (E_RNA) where: Base-Base interactions energy: -158.594 where: short stacking energy: -67.681 Base-Backbone interact. energy: -0.003 local terms energy: -81.246430 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -21.009 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -225.590749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.590749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.734796 (E_RNA) where: Base-Base interactions energy: -144.473 where: short stacking energy: -65.715 Base-Backbone interact. energy: 2.376 local terms energy: -83.637538 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -211.902729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.902729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.902729 (E_RNA) where: Base-Base interactions energy: -136.791 where: short stacking energy: -59.180 Base-Backbone interact. energy: -0.039 local terms energy: -75.072496 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -151.969930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.969930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.992809 (E_RNA) where: Base-Base interactions energy: -100.449 where: short stacking energy: -40.391 Base-Backbone interact. energy: -0.217 local terms energy: -51.327117 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -2.556 tors. eta vs tors. theta energy: -3.600 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -147.778923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.778923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.778923 (E_RNA) where: Base-Base interactions energy: -81.064 where: short stacking energy: -41.078 Base-Backbone interact. energy: -0.490 local terms energy: -66.225456 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -153.221411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.221411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.221435 (E_RNA) where: Base-Base interactions energy: -93.191 where: short stacking energy: -50.214 Base-Backbone interact. energy: -1.045 local terms energy: -58.985993 where: bonds (distance) C4'-P energy: -8.024 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -14.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -145.623509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.623509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.623509 (E_RNA) where: Base-Base interactions energy: -91.764 where: short stacking energy: -38.485 Base-Backbone interact. energy: 0.236 local terms energy: -54.095274 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -256.091216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.091216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.093678 (E_RNA) where: Base-Base interactions energy: -168.274 where: short stacking energy: -71.005 Base-Backbone interact. energy: -0.341 local terms energy: -87.478263 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -251.989538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.989538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.989538 (E_RNA) where: Base-Base interactions energy: -164.240 where: short stacking energy: -65.195 Base-Backbone interact. energy: -0.534 local terms energy: -87.214949 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -245.381685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.381685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.381685 (E_RNA) where: Base-Base interactions energy: -160.552 where: short stacking energy: -70.084 Base-Backbone interact. energy: -0.138 local terms energy: -84.692016 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -241.720136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.720136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.720136 (E_RNA) where: Base-Base interactions energy: -160.674 where: short stacking energy: -69.548 Base-Backbone interact. energy: -0.693 local terms energy: -80.352953 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -230.220275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.220275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.222761 (E_RNA) where: Base-Base interactions energy: -156.842 where: short stacking energy: -72.076 Base-Backbone interact. energy: -0.321 local terms energy: -73.059760 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -157.077809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.077809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.077809 (E_RNA) where: Base-Base interactions energy: -89.995 where: short stacking energy: -44.469 Base-Backbone interact. energy: -1.097 local terms energy: -65.985268 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -160.820505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.820505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.853609 (E_RNA) where: Base-Base interactions energy: -93.523 where: short stacking energy: -46.793 Base-Backbone interact. energy: -0.066 local terms energy: -67.263900 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -10.490 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -150.427719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.427719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.441206 (E_RNA) where: Base-Base interactions energy: -91.107 where: short stacking energy: -40.425 Base-Backbone interact. energy: -0.523 local terms energy: -58.810462 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -141.637926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.637926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.637926 (E_RNA) where: Base-Base interactions energy: -88.269 where: short stacking energy: -36.936 Base-Backbone interact. energy: -0.541 local terms energy: -52.828309 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -1.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -143.790662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.790662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.815252 (E_RNA) where: Base-Base interactions energy: -81.671 where: short stacking energy: -32.474 Base-Backbone interact. energy: -1.395 local terms energy: -60.749147 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -257.945039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.945039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.960261 (E_RNA) where: Base-Base interactions energy: -170.691 where: short stacking energy: -71.805 Base-Backbone interact. energy: -0.562 local terms energy: -86.707521 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -258.163329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.163329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.163329 (E_RNA) where: Base-Base interactions energy: -176.086 where: short stacking energy: -77.076 Base-Backbone interact. energy: -0.047 local terms energy: -82.030634 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -242.102116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.102116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.114847 (E_RNA) where: Base-Base interactions energy: -160.464 where: short stacking energy: -66.275 Base-Backbone interact. energy: -0.605 local terms energy: -81.045281 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -250.212496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.212496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.212496 (E_RNA) where: Base-Base interactions energy: -161.487 where: short stacking energy: -69.260 Base-Backbone interact. energy: -0.050 local terms energy: -88.675250 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -242.119216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.119216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.123345 (E_RNA) where: Base-Base interactions energy: -154.838 where: short stacking energy: -65.785 Base-Backbone interact. energy: -1.041 local terms energy: -86.244807 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -161.295390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.295390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.299349 (E_RNA) where: Base-Base interactions energy: -90.939 where: short stacking energy: -47.716 Base-Backbone interact. energy: -0.091 local terms energy: -70.270140 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -150.705728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.705728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.705728 (E_RNA) where: Base-Base interactions energy: -94.442 where: short stacking energy: -49.085 Base-Backbone interact. energy: -0.184 local terms energy: -56.079435 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -9.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -147.313388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.313388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.462757 (E_RNA) where: Base-Base interactions energy: -84.693 where: short stacking energy: -41.381 Base-Backbone interact. energy: -0.122 local terms energy: -62.648153 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -11.055 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -135.869174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.869174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.872804 (E_RNA) where: Base-Base interactions energy: -86.389 where: short stacking energy: -44.371 Base-Backbone interact. energy: -1.167 local terms energy: -48.316829 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -7.200 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -126.467828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.467828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.633053 (E_RNA) where: Base-Base interactions energy: -64.734 where: short stacking energy: -33.678 Base-Backbone interact. energy: -0.429 local terms energy: -61.470847 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -258.416896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.416896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.582030 (E_RNA) where: Base-Base interactions energy: -174.558 where: short stacking energy: -79.933 Base-Backbone interact. energy: -0.389 local terms energy: -83.635164 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -26.021 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: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -256.475152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.475152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.475152 (E_RNA) where: Base-Base interactions energy: -176.476 where: short stacking energy: -76.809 Base-Backbone interact. energy: -0.007 local terms energy: -79.992913 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -248.589466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.589466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.589466 (E_RNA) where: Base-Base interactions energy: -158.637 where: short stacking energy: -67.346 Base-Backbone interact. energy: -1.431 local terms energy: -88.521563 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -243.496840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.496840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.515466 (E_RNA) where: Base-Base interactions energy: -163.269 where: short stacking energy: -72.551 Base-Backbone interact. energy: -0.048 local terms energy: -80.198471 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -239.940313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.940313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.958876 (E_RNA) where: Base-Base interactions energy: -160.537 where: short stacking energy: -69.404 Base-Backbone interact. energy: -0.090 local terms energy: -79.332125 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -146.996688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.996688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.030642 (E_RNA) where: Base-Base interactions energy: -86.406 where: short stacking energy: -42.467 Base-Backbone interact. energy: -0.199 local terms energy: -60.425499 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -159.163798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.163798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.303211 (E_RNA) where: Base-Base interactions energy: -92.216 where: short stacking energy: -37.691 Base-Backbone interact. energy: -0.098 local terms energy: -66.989915 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -135.458766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.458766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.487000 (E_RNA) where: Base-Base interactions energy: -79.156 where: short stacking energy: -36.967 Base-Backbone interact. energy: -0.676 local terms energy: -55.654515 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -1.798 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -138.765604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.765604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.808963 (E_RNA) where: Base-Base interactions energy: -74.738 where: short stacking energy: -42.928 Base-Backbone interact. energy: -0.072 local terms energy: -63.999288 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -10.667 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -13.284 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -151.100350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.100350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.127182 (E_RNA) where: Base-Base interactions energy: -82.813 where: short stacking energy: -37.026 Base-Backbone interact. energy: -0.143 local terms energy: -68.171231 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -254.061118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.061118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.065001 (E_RNA) where: Base-Base interactions energy: -171.795 where: short stacking energy: -74.201 Base-Backbone interact. energy: -0.024 local terms energy: -82.246358 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -253.912447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.912447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.912447 (E_RNA) where: Base-Base interactions energy: -171.338 where: short stacking energy: -75.827 Base-Backbone interact. energy: -0.064 local terms energy: -82.510465 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -249.961837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.961837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.961837 (E_RNA) where: Base-Base interactions energy: -162.577 where: short stacking energy: -71.525 Base-Backbone interact. energy: -0.058 local terms energy: -87.327040 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -239.867636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.867636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.871673 (E_RNA) where: Base-Base interactions energy: -162.568 where: short stacking energy: -68.860 Base-Backbone interact. energy: -0.044 local terms energy: -77.259967 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -247.380608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.380608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.416893 (E_RNA) where: Base-Base interactions energy: -166.093 where: short stacking energy: -70.856 Base-Backbone interact. energy: -0.871 local terms energy: -80.452194 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -173.861385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.861385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.897974 (E_RNA) where: Base-Base interactions energy: -108.062 where: short stacking energy: -50.125 Base-Backbone interact. energy: -0.029 local terms energy: -65.806140 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -11.537 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -166.759788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.759788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.839449 (E_RNA) where: Base-Base interactions energy: -96.823 where: short stacking energy: -46.629 Base-Backbone interact. energy: -0.129 local terms energy: -69.888015 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -10.033 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -142.467589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.467589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.582976 (E_RNA) where: Base-Base interactions energy: -86.963 where: short stacking energy: -47.450 Base-Backbone interact. energy: -0.435 local terms energy: -55.185513 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -147.636860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.636860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.645604 (E_RNA) where: Base-Base interactions energy: -84.678 where: short stacking energy: -34.254 Base-Backbone interact. energy: -0.455 local terms energy: -62.512615 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -127.129918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.129918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.133885 (E_RNA) where: Base-Base interactions energy: -78.746 where: short stacking energy: -35.267 Base-Backbone interact. energy: 1.943 local terms energy: -50.331393 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -8.099 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -257.963358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.963358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.963358 (E_RNA) where: Base-Base interactions energy: -171.016 where: short stacking energy: -76.705 Base-Backbone interact. energy: -0.557 local terms energy: -86.390000 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -248.222384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.222384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.222384 (E_RNA) where: Base-Base interactions energy: -164.862 where: short stacking energy: -76.265 Base-Backbone interact. energy: -0.298 local terms energy: -83.062631 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -241.361410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.361410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.361410 (E_RNA) where: Base-Base interactions energy: -165.821 where: short stacking energy: -69.945 Base-Backbone interact. energy: -0.111 local terms energy: -75.429321 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -243.168483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.168483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.204236 (E_RNA) where: Base-Base interactions energy: -160.178 where: short stacking energy: -68.782 Base-Backbone interact. energy: -0.078 local terms energy: -82.948405 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -242.351795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.351795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.352135 (E_RNA) where: Base-Base interactions energy: -161.635 where: short stacking energy: -73.216 Base-Backbone interact. energy: -0.277 local terms energy: -80.440450 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.000 (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: 287 Temperature: 1.150000 Total energy: -152.652565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.652565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.652565 (E_RNA) where: Base-Base interactions energy: -91.266 where: short stacking energy: -47.457 Base-Backbone interact. energy: -0.098 local terms energy: -61.288862 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -6.319 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -169.128171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.128171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.133453 (E_RNA) where: Base-Base interactions energy: -101.396 where: short stacking energy: -45.657 Base-Backbone interact. energy: 1.022 local terms energy: -68.759849 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -143.723556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.723556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.751923 (E_RNA) where: Base-Base interactions energy: -85.435 where: short stacking energy: -37.145 Base-Backbone interact. energy: 1.735 local terms energy: -60.052260 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -140.450051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.450051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.740369 (E_RNA) where: Base-Base interactions energy: -79.060 where: short stacking energy: -42.060 Base-Backbone interact. energy: -0.405 local terms energy: -61.275778 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -126.703222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.703222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.867580 (E_RNA) where: Base-Base interactions energy: -69.844 where: short stacking energy: -33.884 Base-Backbone interact. energy: -1.445 local terms energy: -55.578974 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -260.413032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.413032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.434437 (E_RNA) where: Base-Base interactions energy: -173.760 where: short stacking energy: -77.281 Base-Backbone interact. energy: -0.630 local terms energy: -86.044842 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -253.205208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.205208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.205208 (E_RNA) where: Base-Base interactions energy: -165.328 where: short stacking energy: -72.334 Base-Backbone interact. energy: -0.003 local terms energy: -87.874021 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -241.943495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.943495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.977788 (E_RNA) where: Base-Base interactions energy: -160.306 where: short stacking energy: -70.189 Base-Backbone interact. energy: -0.001 local terms energy: -81.670626 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -245.118696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.118696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.178055 (E_RNA) where: Base-Base interactions energy: -161.454 where: short stacking energy: -74.951 Base-Backbone interact. energy: -0.023 local terms energy: -83.701202 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -243.529882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.529882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.530329 (E_RNA) where: Base-Base interactions energy: -164.970 where: short stacking energy: -62.884 Base-Backbone interact. energy: -0.373 local terms energy: -78.187554 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.000 (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: 288 Temperature: 1.150000 Total energy: -169.921716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.921716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.943805 (E_RNA) where: Base-Base interactions energy: -104.063 where: short stacking energy: -50.670 Base-Backbone interact. energy: -0.348 local terms energy: -65.532600 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -153.122095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.122095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.123844 (E_RNA) where: Base-Base interactions energy: -83.448 where: short stacking energy: -36.838 Base-Backbone interact. energy: -1.137 local terms energy: -68.538825 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -127.732205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.732205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.768938 (E_RNA) where: Base-Base interactions energy: -71.934 where: short stacking energy: -27.725 Base-Backbone interact. energy: -0.985 local terms energy: -54.850320 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -2.918 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -150.656242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.656242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.673501 (E_RNA) where: Base-Base interactions energy: -90.663 where: short stacking energy: -46.037 Base-Backbone interact. energy: -0.181 local terms energy: -59.829138 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -10.401 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -163.846897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.846897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.860865 (E_RNA) where: Base-Base interactions energy: -88.518 where: short stacking energy: -43.766 Base-Backbone interact. energy: -0.419 local terms energy: -74.924525 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -263.170840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.170840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.183780 (E_RNA) where: Base-Base interactions energy: -177.101 where: short stacking energy: -79.642 Base-Backbone interact. energy: -0.107 local terms energy: -85.975430 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -254.271236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.271236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.293488 (E_RNA) where: Base-Base interactions energy: -162.808 where: short stacking energy: -71.101 Base-Backbone interact. energy: -0.486 local terms energy: -90.999309 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -250.569337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.569337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.569337 (E_RNA) where: Base-Base interactions energy: -166.000 where: short stacking energy: -72.300 Base-Backbone interact. energy: -0.238 local terms energy: -84.331268 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -243.291894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.291894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.291894 (E_RNA) where: Base-Base interactions energy: -161.579 where: short stacking energy: -70.912 Base-Backbone interact. energy: -0.013 local terms energy: -81.700053 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -244.677385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.677385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.922500 (E_RNA) where: Base-Base interactions energy: -166.786 where: short stacking energy: -75.327 Base-Backbone interact. energy: -0.013 local terms energy: -78.123610 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -12.073 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -164.333022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.333022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.333022 (E_RNA) where: Base-Base interactions energy: -100.015 where: short stacking energy: -43.065 Base-Backbone interact. energy: -0.085 local terms energy: -64.232582 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -12.198 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -171.464992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.464992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.464992 (E_RNA) where: Base-Base interactions energy: -103.699 where: short stacking energy: -47.979 Base-Backbone interact. energy: -0.053 local terms energy: -67.712976 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -139.700942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.700942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.666917 (E_RNA) where: Base-Base interactions energy: -80.628 where: short stacking energy: -39.569 Base-Backbone interact. energy: 0.368 local terms energy: -60.406350 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -6.648 Dist. restrs. and SS energy: 0.966 (S_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: 289 Temperature: 1.300000 Total energy: -145.357564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.357564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.484110 (E_RNA) where: Base-Base interactions energy: -80.387 where: short stacking energy: -37.162 Base-Backbone interact. energy: -0.115 local terms energy: -64.982015 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -8.027 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -135.369712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.369712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.369712 (E_RNA) where: Base-Base interactions energy: -84.883 where: short stacking energy: -35.659 Base-Backbone interact. energy: -0.293 local terms energy: -50.194167 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -255.449749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.449749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.459726 (E_RNA) where: Base-Base interactions energy: -174.707 where: short stacking energy: -77.233 Base-Backbone interact. energy: -0.697 local terms energy: -80.055371 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -253.996754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.996754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.036183 (E_RNA) where: Base-Base interactions energy: -167.795 where: short stacking energy: -73.262 Base-Backbone interact. energy: -0.282 local terms energy: -85.958713 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -247.078692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.078692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.099593 (E_RNA) where: Base-Base interactions energy: -164.731 where: short stacking energy: -71.553 Base-Backbone interact. energy: -0.613 local terms energy: -81.756014 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -241.222963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.222963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.229058 (E_RNA) where: Base-Base interactions energy: -166.004 where: short stacking energy: -70.927 Base-Backbone interact. energy: -0.487 local terms energy: -74.737851 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -171.770740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.770740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.794135 (E_RNA) where: Base-Base interactions energy: -105.629 where: short stacking energy: -45.249 Base-Backbone interact. energy: -0.046 local terms energy: -66.118916 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -228.330365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.330365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.340254 (E_RNA) where: Base-Base interactions energy: -155.186 where: short stacking energy: -64.311 Base-Backbone interact. energy: -0.023 local terms energy: -73.130821 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -8.963 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -144.802726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.802726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.902434 (E_RNA) where: Base-Base interactions energy: -83.443 where: short stacking energy: -37.490 Base-Backbone interact. energy: 0.039 local terms energy: -61.497831 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -141.742632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.742632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.746766 (E_RNA) where: Base-Base interactions energy: -86.156 where: short stacking energy: -35.800 Base-Backbone interact. energy: -0.012 local terms energy: -55.578473 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -7.672 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -129.006069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.006069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.168296 (E_RNA) where: Base-Base interactions energy: -73.420 where: short stacking energy: -30.232 Base-Backbone interact. energy: -0.166 local terms energy: -55.582529 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -4.107 tors. eta vs tors. theta energy: -6.377 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -129.535361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.535361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.746531 (E_RNA) where: Base-Base interactions energy: -69.400 where: short stacking energy: -30.791 Base-Backbone interact. energy: -0.370 local terms energy: -59.977080 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -3.862 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -256.443143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.443143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.443143 (E_RNA) where: Base-Base interactions energy: -173.680 where: short stacking energy: -80.663 Base-Backbone interact. energy: -0.018 local terms energy: -82.744540 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -251.846792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.846792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.846792 (E_RNA) where: Base-Base interactions energy: -167.002 where: short stacking energy: -72.054 Base-Backbone interact. energy: -1.868 local terms energy: -82.976033 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -247.701172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.701172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.701172 (E_RNA) where: Base-Base interactions energy: -166.086 where: short stacking energy: -77.150 Base-Backbone interact. energy: -0.047 local terms energy: -81.568525 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -247.278923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.278923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.278923 (E_RNA) where: Base-Base interactions energy: -165.616 where: short stacking energy: -63.079 Base-Backbone interact. energy: -1.149 local terms energy: -80.513986 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -169.107637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.107637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.210465 (E_RNA) where: Base-Base interactions energy: -101.447 where: short stacking energy: -49.658 Base-Backbone interact. energy: -1.337 local terms energy: -66.425892 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -10.305 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -234.555129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.555129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.555129 (E_RNA) where: Base-Base interactions energy: -153.541 where: short stacking energy: -64.662 Base-Backbone interact. energy: -0.158 local terms energy: -80.856678 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -144.312408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.312408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.349021 (E_RNA) where: Base-Base interactions energy: -89.531 where: short stacking energy: -49.609 Base-Backbone interact. energy: -0.094 local terms energy: -54.723935 where: bonds (distance) C4'-P energy: -7.866 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -9.016 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -146.166796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.166796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.174539 (E_RNA) where: Base-Base interactions energy: -90.428 where: short stacking energy: -44.489 Base-Backbone interact. energy: -1.324 local terms energy: -54.422777 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -11.983 flat angles C4'-P-C4' energy: -11.456 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -12.408 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -171.317648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.317648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.524852 (E_RNA) where: Base-Base interactions energy: -107.026 where: short stacking energy: -49.230 Base-Backbone interact. energy: 0.033 local terms energy: -64.531725 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -10.661 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -14.802 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: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -117.919810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.919810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.590816 (E_RNA) where: Base-Base interactions energy: -67.043 where: short stacking energy: -37.067 Base-Backbone interact. energy: 0.722 local terms energy: -52.269038 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -1.832 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: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -256.581528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.581528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.657934 (E_RNA) where: Base-Base interactions energy: -169.060 where: short stacking energy: -76.259 Base-Backbone interact. energy: -0.001 local terms energy: -87.597069 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -253.547727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.547727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.677359 (E_RNA) where: Base-Base interactions energy: -172.916 where: short stacking energy: -79.818 Base-Backbone interact. energy: 0.215 local terms energy: -80.976896 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -22.607 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: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -243.048910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.048910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.048910 (E_RNA) where: Base-Base interactions energy: -162.880 where: short stacking energy: -68.533 Base-Backbone interact. energy: -0.001 local terms energy: -80.168008 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -241.179495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.179495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.330269 (E_RNA) where: Base-Base interactions energy: -154.108 where: short stacking energy: -69.870 Base-Backbone interact. energy: -0.843 local terms energy: -86.378806 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -22.451 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: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -230.574837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.574837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.679552 (E_RNA) where: Base-Base interactions energy: -156.388 where: short stacking energy: -64.906 Base-Backbone interact. energy: -0.184 local terms energy: -74.107234 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -160.719121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.719121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.889598 (E_RNA) where: Base-Base interactions energy: -89.498 where: short stacking energy: -49.484 Base-Backbone interact. energy: -0.130 local terms energy: -71.262270 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -148.700629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.700629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.718202 (E_RNA) where: Base-Base interactions energy: -85.887 where: short stacking energy: -43.137 Base-Backbone interact. energy: -0.223 local terms energy: -62.607753 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -181.386429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.386429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.399549 (E_RNA) where: Base-Base interactions energy: -111.499 where: short stacking energy: -48.479 Base-Backbone interact. energy: -0.153 local terms energy: -69.747368 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -10.521 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -146.389042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.389042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.389042 (E_RNA) where: Base-Base interactions energy: -92.590 where: short stacking energy: -49.325 Base-Backbone interact. energy: -0.766 local terms energy: -53.033437 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -3.496 tors. eta vs tors. theta energy: -9.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -123.648520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.648520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.516629 (E_RNA) where: Base-Base interactions energy: -68.063 where: short stacking energy: -36.463 Base-Backbone interact. energy: 2.695 local terms energy: -59.148218 where: bonds (distance) C4'-P energy: -9.731 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -3.059 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: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -254.520256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.520256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.528180 (E_RNA) where: Base-Base interactions energy: -167.922 where: short stacking energy: -76.209 Base-Backbone interact. energy: -0.005 local terms energy: -86.601902 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -263.133811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.133811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.181866 (E_RNA) where: Base-Base interactions energy: -176.291 where: short stacking energy: -77.165 Base-Backbone interact. energy: -0.564 local terms energy: -86.326995 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -250.694868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.694868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.737075 (E_RNA) where: Base-Base interactions energy: -163.626 where: short stacking energy: -70.623 Base-Backbone interact. energy: -0.044 local terms energy: -87.066393 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -241.946130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.946130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.946130 (E_RNA) where: Base-Base interactions energy: -161.979 where: short stacking energy: -73.829 Base-Backbone interact. energy: -0.686 local terms energy: -79.281142 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: -0.000 (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: 293 Temperature: 1.100000 Total energy: -238.484577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.484577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.527370 (E_RNA) where: Base-Base interactions energy: -158.642 where: short stacking energy: -65.156 Base-Backbone interact. energy: -0.100 local terms energy: -79.785705 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -161.709335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.709335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.782842 (E_RNA) where: Base-Base interactions energy: -97.317 where: short stacking energy: -42.034 Base-Backbone interact. energy: 0.209 local terms energy: -64.675182 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -7.808 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -166.120758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.120758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.209831 (E_RNA) where: Base-Base interactions energy: -100.022 where: short stacking energy: -46.545 Base-Backbone interact. energy: 0.363 local terms energy: -66.551216 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -11.745 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -146.933655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.933655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.986596 (E_RNA) where: Base-Base interactions energy: -86.010 where: short stacking energy: -42.244 Base-Backbone interact. energy: -0.867 local terms energy: -60.110090 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -12.140 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -146.364147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.364147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.366638 (E_RNA) where: Base-Base interactions energy: -82.048 where: short stacking energy: -41.985 Base-Backbone interact. energy: -0.372 local terms energy: -63.946554 where: bonds (distance) C4'-P energy: -8.829 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -136.423477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.423477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.508173 (E_RNA) where: Base-Base interactions energy: -76.869 where: short stacking energy: -34.340 Base-Backbone interact. energy: -0.193 local terms energy: -59.446588 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -256.816234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.816234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.816234 (E_RNA) where: Base-Base interactions energy: -174.151 where: short stacking energy: -73.303 Base-Backbone interact. energy: -0.164 local terms energy: -82.501161 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -253.718686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.718686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.718686 (E_RNA) where: Base-Base interactions energy: -167.799 where: short stacking energy: -74.469 Base-Backbone interact. energy: -0.318 local terms energy: -85.601824 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -253.033670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.033670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.033670 (E_RNA) where: Base-Base interactions energy: -174.956 where: short stacking energy: -71.877 Base-Backbone interact. energy: -0.060 local terms energy: -78.017694 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -243.880780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.880780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.887241 (E_RNA) where: Base-Base interactions energy: -157.103 where: short stacking energy: -70.369 Base-Backbone interact. energy: -0.038 local terms energy: -86.745861 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -237.898706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.898706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.898706 (E_RNA) where: Base-Base interactions energy: -155.428 where: short stacking energy: -61.962 Base-Backbone interact. energy: -0.305 local terms energy: -82.165298 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -153.678382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.678382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.823538 (E_RNA) where: Base-Base interactions energy: -86.839 where: short stacking energy: -35.699 Base-Backbone interact. energy: -0.141 local terms energy: -66.843523 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -193.852329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.852329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.852329 (E_RNA) where: Base-Base interactions energy: -121.437 where: short stacking energy: -51.180 Base-Backbone interact. energy: -0.941 local terms energy: -71.474441 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -139.194382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.194382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.251296 (E_RNA) where: Base-Base interactions energy: -83.357 where: short stacking energy: -35.674 Base-Backbone interact. energy: -0.229 local terms energy: -55.665630 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -133.853831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.853831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.853831 (E_RNA) where: Base-Base interactions energy: -81.098 where: short stacking energy: -36.801 Base-Backbone interact. energy: -0.507 local terms energy: -52.249640 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -119.420566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.420566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.420566 (E_RNA) where: Base-Base interactions energy: -69.677 where: short stacking energy: -38.043 Base-Backbone interact. energy: 0.109 local terms energy: -49.852683 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -0.466 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -255.951255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.951255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.986117 (E_RNA) where: Base-Base interactions energy: -168.396 where: short stacking energy: -72.751 Base-Backbone interact. energy: -0.009 local terms energy: -87.581289 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -256.379927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.379927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.393050 (E_RNA) where: Base-Base interactions energy: -172.319 where: short stacking energy: -80.640 Base-Backbone interact. energy: -0.123 local terms energy: -83.951660 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -254.798218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.798218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.838546 (E_RNA) where: Base-Base interactions energy: -166.123 where: short stacking energy: -73.346 Base-Backbone interact. energy: -0.739 local terms energy: -87.977073 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -237.292394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.292394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.292394 (E_RNA) where: Base-Base interactions energy: -158.434 where: short stacking energy: -64.332 Base-Backbone interact. energy: -0.162 local terms energy: -78.696858 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -240.349251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.349251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.490781 (E_RNA) where: Base-Base interactions energy: -158.373 where: short stacking energy: -71.065 Base-Backbone interact. energy: -0.029 local terms energy: -82.088601 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -21.216 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: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -196.444714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.444714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.531774 (E_RNA) where: Base-Base interactions energy: -124.572 where: short stacking energy: -58.251 Base-Backbone interact. energy: -0.062 local terms energy: -71.897443 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -143.827297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.827297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.846882 (E_RNA) where: Base-Base interactions energy: -78.774 where: short stacking energy: -33.530 Base-Backbone interact. energy: -0.052 local terms energy: -65.020823 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -8.630 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -140.384585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.384585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.465527 (E_RNA) where: Base-Base interactions energy: -81.418 where: short stacking energy: -43.922 Base-Backbone interact. energy: -1.176 local terms energy: -57.871439 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -12.635 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -163.843170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.843170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.897747 (E_RNA) where: Base-Base interactions energy: -102.300 where: short stacking energy: -48.307 Base-Backbone interact. energy: -0.452 local terms energy: -61.145915 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -11.095 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -145.058244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.058244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.059123 (E_RNA) where: Base-Base interactions energy: -85.341 where: short stacking energy: -31.816 Base-Backbone interact. energy: -0.925 local terms energy: -58.792351 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -256.175477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.175477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.258461 (E_RNA) where: Base-Base interactions energy: -168.937 where: short stacking energy: -72.414 Base-Backbone interact. energy: -0.053 local terms energy: -87.269117 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -247.430282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.430282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.446281 (E_RNA) where: Base-Base interactions energy: -167.528 where: short stacking energy: -73.847 Base-Backbone interact. energy: -0.002 local terms energy: -79.917111 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -250.861337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.861337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.861337 (E_RNA) where: Base-Base interactions energy: -159.146 where: short stacking energy: -70.938 Base-Backbone interact. energy: -0.000 local terms energy: -91.715631 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -244.319466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.319466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.561790 (E_RNA) where: Base-Base interactions energy: -166.788 where: short stacking energy: -67.799 Base-Backbone interact. energy: -0.732 local terms energy: -77.042334 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -24.018 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: 296 Temperature: 1.100000 Total energy: -241.760635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.760635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.776588 (E_RNA) where: Base-Base interactions energy: -158.026 where: short stacking energy: -76.214 Base-Backbone interact. energy: 0.086 local terms energy: -83.835737 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -170.020581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.020581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.021971 (E_RNA) where: Base-Base interactions energy: -97.580 where: short stacking energy: -46.524 Base-Backbone interact. energy: 0.172 local terms energy: -72.614166 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -146.041250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.041250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.361800 (E_RNA) where: Base-Base interactions energy: -82.578 where: short stacking energy: -32.912 Base-Backbone interact. energy: -0.851 local terms energy: -62.932653 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -3.363 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: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -143.143272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.143272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.578995 (E_RNA) where: Base-Base interactions energy: -89.416 where: short stacking energy: -47.156 Base-Backbone interact. energy: -0.182 local terms energy: -53.981090 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -141.830827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.830827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.852465 (E_RNA) where: Base-Base interactions energy: -80.884 where: short stacking energy: -41.380 Base-Backbone interact. energy: -0.012 local terms energy: -60.956265 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -140.482685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.482685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.483274 (E_RNA) where: Base-Base interactions energy: -84.735 where: short stacking energy: -46.364 Base-Backbone interact. energy: -0.186 local terms energy: -55.562064 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -9.980 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -10.901 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -257.754378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.754378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.771168 (E_RNA) where: Base-Base interactions energy: -163.856 where: short stacking energy: -71.172 Base-Backbone interact. energy: -0.642 local terms energy: -93.272720 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -247.487845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.487845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.514099 (E_RNA) where: Base-Base interactions energy: -167.124 where: short stacking energy: -70.373 Base-Backbone interact. energy: -0.002 local terms energy: -80.387537 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -243.306160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.306160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.348446 (E_RNA) where: Base-Base interactions energy: -162.759 where: short stacking energy: -68.595 Base-Backbone interact. energy: -0.993 local terms energy: -79.596508 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -21.601 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -244.647108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.647108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.756611 (E_RNA) where: Base-Base interactions energy: -160.378 where: short stacking energy: -69.453 Base-Backbone interact. energy: -0.006 local terms energy: -84.372904 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -22.237 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: 297 Temperature: 1.100000 Total energy: -234.401558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.401558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.493562 (E_RNA) where: Base-Base interactions energy: -156.360 where: short stacking energy: -63.807 Base-Backbone interact. energy: -0.577 local terms energy: -77.556747 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -23.536 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -149.305285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.305285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.310509 (E_RNA) where: Base-Base interactions energy: -88.179 where: short stacking energy: -51.614 Base-Backbone interact. energy: -0.047 local terms energy: -61.084009 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -183.278780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.278780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.301130 (E_RNA) where: Base-Base interactions energy: -111.421 where: short stacking energy: -48.440 Base-Backbone interact. energy: -0.031 local terms energy: -71.848974 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -9.727 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -140.264272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.264272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.140281 (E_RNA) where: Base-Base interactions energy: -75.201 where: short stacking energy: -44.105 Base-Backbone interact. energy: -0.811 local terms energy: -65.128683 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -10.822 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: 297 Temperature: 1.300000 Total energy: -135.296197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.296197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.400559 (E_RNA) where: Base-Base interactions energy: -79.845 where: short stacking energy: -34.752 Base-Backbone interact. energy: -0.317 local terms energy: -55.238943 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -128.914845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.914845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.968741 (E_RNA) where: Base-Base interactions energy: -70.324 where: short stacking energy: -32.655 Base-Backbone interact. energy: -0.764 local terms energy: -57.880445 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -5.720 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -265.000124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.000124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.057261 (E_RNA) where: Base-Base interactions energy: -179.073 where: short stacking energy: -75.152 Base-Backbone interact. energy: -0.268 local terms energy: -85.716319 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -252.975830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.975830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.975830 (E_RNA) where: Base-Base interactions energy: -167.209 where: short stacking energy: -75.591 Base-Backbone interact. energy: -0.292 local terms energy: -85.474569 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -251.559777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.559777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.559777 (E_RNA) where: Base-Base interactions energy: -167.029 where: short stacking energy: -78.362 Base-Backbone interact. energy: -0.477 local terms energy: -84.053376 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -242.174360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.174360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.184909 (E_RNA) where: Base-Base interactions energy: -160.944 where: short stacking energy: -71.374 Base-Backbone interact. energy: -0.110 local terms energy: -81.130593 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -239.918743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.918743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.941683 (E_RNA) where: Base-Base interactions energy: -157.207 where: short stacking energy: -65.526 Base-Backbone interact. energy: 0.061 local terms energy: -82.795482 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -153.450413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.450413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.547221 (E_RNA) where: Base-Base interactions energy: -78.666 where: short stacking energy: -38.322 Base-Backbone interact. energy: -0.525 local terms energy: -74.356582 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -11.278 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -169.140020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.140020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.140020 (E_RNA) where: Base-Base interactions energy: -109.014 where: short stacking energy: -47.921 Base-Backbone interact. energy: -0.501 local terms energy: -59.625118 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -3.924 tors. eta vs tors. theta energy: -10.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -144.151888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.151888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.175777 (E_RNA) where: Base-Base interactions energy: -85.298 where: short stacking energy: -37.420 Base-Backbone interact. energy: -0.890 local terms energy: -57.988430 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -138.880651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.880651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.913477 (E_RNA) where: Base-Base interactions energy: -76.726 where: short stacking energy: -36.948 Base-Backbone interact. energy: -0.375 local terms energy: -61.812855 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -10.098 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -128.356649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.356649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.567061 (E_RNA) where: Base-Base interactions energy: -74.909 where: short stacking energy: -26.191 Base-Backbone interact. energy: -0.495 local terms energy: -53.163456 where: bonds (distance) C4'-P energy: -10.585 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -3.976 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -260.591621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.591621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.591621 (E_RNA) where: Base-Base interactions energy: -171.978 where: short stacking energy: -75.424 Base-Backbone interact. energy: -0.000 local terms energy: -88.613317 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -253.178806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.178806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.182965 (E_RNA) where: Base-Base interactions energy: -170.206 where: short stacking energy: -77.289 Base-Backbone interact. energy: -0.183 local terms energy: -82.794472 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -249.708416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.708416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.708416 (E_RNA) where: Base-Base interactions energy: -164.590 where: short stacking energy: -70.699 Base-Backbone interact. energy: -0.321 local terms energy: -84.798045 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -245.948250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.948250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.963488 (E_RNA) where: Base-Base interactions energy: -162.834 where: short stacking energy: -69.437 Base-Backbone interact. energy: -0.001 local terms energy: -83.128737 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -233.594762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.594762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.612361 (E_RNA) where: Base-Base interactions energy: -151.239 where: short stacking energy: -65.899 Base-Backbone interact. energy: -0.031 local terms energy: -82.342016 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -192.160147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.160147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.160147 (E_RNA) where: Base-Base interactions energy: -125.243 where: short stacking energy: -49.178 Base-Backbone interact. energy: 2.287 local terms energy: -69.203960 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -152.071666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.071666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.071666 (E_RNA) where: Base-Base interactions energy: -93.520 where: short stacking energy: -47.715 Base-Backbone interact. energy: 1.351 local terms energy: -59.903450 where: bonds (distance) C4'-P energy: -10.904 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -143.338669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.338669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.348831 (E_RNA) where: Base-Base interactions energy: -77.824 where: short stacking energy: -31.850 Base-Backbone interact. energy: -1.128 local terms energy: -64.396315 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -146.982607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.982607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.045556 (E_RNA) where: Base-Base interactions energy: -82.144 where: short stacking energy: -30.058 Base-Backbone interact. energy: -0.166 local terms energy: -64.735039 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -116.487144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.487144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.487975 (E_RNA) where: Base-Base interactions energy: -65.674 where: short stacking energy: -33.191 Base-Backbone interact. energy: 1.203 local terms energy: -52.016842 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -11.023 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -256.637036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.637036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.706531 (E_RNA) where: Base-Base interactions energy: -168.414 where: short stacking energy: -76.803 Base-Backbone interact. energy: -0.023 local terms energy: -88.268991 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -253.211212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.211212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.235184 (E_RNA) where: Base-Base interactions energy: -165.728 where: short stacking energy: -73.054 Base-Backbone interact. energy: -0.688 local terms energy: -86.818714 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -240.191577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.191577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.191577 (E_RNA) where: Base-Base interactions energy: -157.886 where: short stacking energy: -71.372 Base-Backbone interact. energy: -0.229 local terms energy: -82.077266 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -249.000295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.000295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.000295 (E_RNA) where: Base-Base interactions energy: -170.368 where: short stacking energy: -78.531 Base-Backbone interact. energy: -0.009 local terms energy: -78.623958 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: -0.000 (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: 300 Temperature: 1.100000 Total energy: -243.292861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.292861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.299879 (E_RNA) where: Base-Base interactions energy: -158.015 where: short stacking energy: -69.269 Base-Backbone interact. energy: -0.002 local terms energy: -85.283344 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -218.620480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.620480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.620480 (E_RNA) where: Base-Base interactions energy: -141.100 where: short stacking energy: -57.733 Base-Backbone interact. energy: -0.099 local terms energy: -77.422191 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -144.361692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.361692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.587438 (E_RNA) where: Base-Base interactions energy: -79.293 where: short stacking energy: -44.114 Base-Backbone interact. energy: -0.603 local terms energy: -64.691734 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -135.027735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.027735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.042847 (E_RNA) where: Base-Base interactions energy: -81.327 where: short stacking energy: -26.997 Base-Backbone interact. energy: -0.149 local terms energy: -53.566221 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -2.289 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -146.904128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.904128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.367210 (E_RNA) where: Base-Base interactions energy: -83.480 where: short stacking energy: -43.601 Base-Backbone interact. energy: -0.131 local terms energy: -63.756767 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -9.041 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: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -137.513966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.513966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.513966 (E_RNA) where: Base-Base interactions energy: -81.250 where: short stacking energy: -30.378 Base-Backbone interact. energy: -0.211 local terms energy: -56.053013 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -256.105143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.105143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.105143 (E_RNA) where: Base-Base interactions energy: -168.400 where: short stacking energy: -77.851 Base-Backbone interact. energy: 0.049 local terms energy: -87.754643 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -253.322612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.322612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.327367 (E_RNA) where: Base-Base interactions energy: -170.085 where: short stacking energy: -75.940 Base-Backbone interact. energy: -0.573 local terms energy: -82.669107 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -239.953447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.953447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.987372 (E_RNA) where: Base-Base interactions energy: -156.348 where: short stacking energy: -72.166 Base-Backbone interact. energy: -0.043 local terms energy: -83.596043 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -242.894368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.894368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.923548 (E_RNA) where: Base-Base interactions energy: -162.940 where: short stacking energy: -74.770 Base-Backbone interact. energy: -0.107 local terms energy: -79.875810 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -233.874303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.874303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.874303 (E_RNA) where: Base-Base interactions energy: -154.229 where: short stacking energy: -66.883 Base-Backbone interact. energy: -0.012 local terms energy: -79.633845 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -219.987616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.987616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.059925 (E_RNA) where: Base-Base interactions energy: -143.605 where: short stacking energy: -63.743 Base-Backbone interact. energy: -1.060 local terms energy: -75.394931 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -135.295370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.295370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.299869 (E_RNA) where: Base-Base interactions energy: -81.371 where: short stacking energy: -36.401 Base-Backbone interact. energy: 0.436 local terms energy: -54.364733 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -10.054 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -142.938380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.938380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.055694 (E_RNA) where: Base-Base interactions energy: -93.618 where: short stacking energy: -41.231 Base-Backbone interact. energy: -0.183 local terms energy: -49.254428 where: bonds (distance) C4'-P energy: -8.311 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -6.103 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -139.089286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.089286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.125461 (E_RNA) where: Base-Base interactions energy: -87.667 where: short stacking energy: -39.708 Base-Backbone interact. energy: -0.062 local terms energy: -51.395857 where: bonds (distance) C4'-P energy: -6.853 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -4.701 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -152.159649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.159649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.194053 (E_RNA) where: Base-Base interactions energy: -101.440 where: short stacking energy: -40.510 Base-Backbone interact. energy: -0.882 local terms energy: -49.872213 where: bonds (distance) C4'-P energy: -9.117 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -256.229552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.229552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.229552 (E_RNA) where: Base-Base interactions energy: -170.057 where: short stacking energy: -78.885 Base-Backbone interact. energy: -0.598 local terms energy: -85.574437 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -252.943588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.943588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.943588 (E_RNA) where: Base-Base interactions energy: -167.011 where: short stacking energy: -75.392 Base-Backbone interact. energy: 0.707 local terms energy: -86.639156 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -23.502 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -247.259132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.259132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.287777 (E_RNA) where: Base-Base interactions energy: -166.786 where: short stacking energy: -76.591 Base-Backbone interact. energy: -0.001 local terms energy: -80.500915 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -235.400364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.400364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.503575 (E_RNA) where: Base-Base interactions energy: -157.388 where: short stacking energy: -62.778 Base-Backbone interact. energy: -0.114 local terms energy: -78.000997 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -11.331 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -238.630814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.630814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.664620 (E_RNA) where: Base-Base interactions energy: -163.560 where: short stacking energy: -68.472 Base-Backbone interact. energy: -0.060 local terms energy: -75.044576 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -222.443090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.443090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.558817 (E_RNA) where: Base-Base interactions energy: -155.306 where: short stacking energy: -68.342 Base-Backbone interact. energy: -0.762 local terms energy: -66.490483 where: bonds (distance) C4'-P energy: -4.953 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -145.692466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.692466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.741456 (E_RNA) where: Base-Base interactions energy: -81.812 where: short stacking energy: -37.507 Base-Backbone interact. energy: -0.594 local terms energy: -63.335420 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -137.403661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.403661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.404661 (E_RNA) where: Base-Base interactions energy: -80.688 where: short stacking energy: -37.725 Base-Backbone interact. energy: -0.140 local terms energy: -56.576287 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -10.514 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -4.228 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -195.656637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.656637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.779825 (E_RNA) where: Base-Base interactions energy: -134.290 where: short stacking energy: -56.749 Base-Backbone interact. energy: 0.135 local terms energy: -61.624192 where: bonds (distance) C4'-P energy: -11.447 bonds (distance) P-C4' energy: -6.835 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -136.604219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.604219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.604219 (E_RNA) where: Base-Base interactions energy: -82.565 where: short stacking energy: -38.412 Base-Backbone interact. energy: -0.628 local terms energy: -53.412060 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -11.068 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -260.654995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.654995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.662025 (E_RNA) where: Base-Base interactions energy: -173.032 where: short stacking energy: -77.709 Base-Backbone interact. energy: -0.008 local terms energy: -87.621629 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -256.701645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.701645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.763896 (E_RNA) where: Base-Base interactions energy: -172.654 where: short stacking energy: -75.816 Base-Backbone interact. energy: -0.002 local terms energy: -84.107646 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -246.010720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.010720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.087363 (E_RNA) where: Base-Base interactions energy: -160.113 where: short stacking energy: -72.811 Base-Backbone interact. energy: -0.079 local terms energy: -85.895237 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -247.050462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.050462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.051228 (E_RNA) where: Base-Base interactions energy: -164.240 where: short stacking energy: -72.408 Base-Backbone interact. energy: -0.575 local terms energy: -82.236813 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -235.365380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.365380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.429727 (E_RNA) where: Base-Base interactions energy: -156.741 where: short stacking energy: -68.271 Base-Backbone interact. energy: 0.252 local terms energy: -78.941221 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -236.161655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.161655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.161655 (E_RNA) where: Base-Base interactions energy: -161.395 where: short stacking energy: -68.833 Base-Backbone interact. energy: -0.043 local terms energy: -74.723321 where: bonds (distance) C4'-P energy: -10.079 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -147.350823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.350823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.536180 (E_RNA) where: Base-Base interactions energy: -89.484 where: short stacking energy: -46.466 Base-Backbone interact. energy: -0.042 local terms energy: -58.010981 where: bonds (distance) C4'-P energy: -8.494 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -9.269 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -192.968000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.968000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.229508 (E_RNA) where: Base-Base interactions energy: -130.365 where: short stacking energy: -56.954 Base-Backbone interact. energy: 0.034 local terms energy: -62.897922 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -131.906451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.906451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.906451 (E_RNA) where: Base-Base interactions energy: -80.583 where: short stacking energy: -34.988 Base-Backbone interact. energy: -0.337 local terms energy: -50.986046 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -3.765 tors. eta vs tors. theta energy: -2.436 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -134.344230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.344230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.377083 (E_RNA) where: Base-Base interactions energy: -78.121 where: short stacking energy: -35.000 Base-Backbone interact. energy: -0.469 local terms energy: -55.786610 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -1.315 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -259.278920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.278920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.278920 (E_RNA) where: Base-Base interactions energy: -173.976 where: short stacking energy: -77.281 Base-Backbone interact. energy: -0.576 local terms energy: -84.726661 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -255.084656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.084656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.131418 (E_RNA) where: Base-Base interactions energy: -168.522 where: short stacking energy: -75.513 Base-Backbone interact. energy: -0.001 local terms energy: -86.609087 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -255.727024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.727024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.727024 (E_RNA) where: Base-Base interactions energy: -168.323 where: short stacking energy: -75.743 Base-Backbone interact. energy: -0.005 local terms energy: -87.398577 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -236.149614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.149614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.211384 (E_RNA) where: Base-Base interactions energy: -154.291 where: short stacking energy: -62.809 Base-Backbone interact. energy: -0.457 local terms energy: -81.463648 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -231.860796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.860796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.876719 (E_RNA) where: Base-Base interactions energy: -155.926 where: short stacking energy: -66.733 Base-Backbone interact. energy: -0.213 local terms energy: -75.737697 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -235.468778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.468778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.578094 (E_RNA) where: Base-Base interactions energy: -160.276 where: short stacking energy: -63.450 Base-Backbone interact. energy: -0.276 local terms energy: -75.026343 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -162.473862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.473862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.514668 (E_RNA) where: Base-Base interactions energy: -98.217 where: short stacking energy: -45.607 Base-Backbone interact. energy: -0.222 local terms energy: -64.075293 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -11.441 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -151.365152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.365152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.553954 (E_RNA) where: Base-Base interactions energy: -80.775 where: short stacking energy: -45.301 Base-Backbone interact. energy: -0.315 local terms energy: -70.463775 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -136.239665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.239665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.370815 (E_RNA) where: Base-Base interactions energy: -73.526 where: short stacking energy: -45.786 Base-Backbone interact. energy: -0.088 local terms energy: -62.756825 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -5.187 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: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -124.221829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.221829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.225927 (E_RNA) where: Base-Base interactions energy: -68.405 where: short stacking energy: -30.720 Base-Backbone interact. energy: -0.474 local terms energy: -55.347045 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -2.649 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -259.490902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.490902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.490902 (E_RNA) where: Base-Base interactions energy: -175.441 where: short stacking energy: -79.909 Base-Backbone interact. energy: -0.019 local terms energy: -84.030519 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -10.516 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -252.505590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.505590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.505590 (E_RNA) where: Base-Base interactions energy: -168.000 where: short stacking energy: -75.584 Base-Backbone interact. energy: -0.122 local terms energy: -84.383425 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -245.233466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.233466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.257799 (E_RNA) where: Base-Base interactions energy: -165.500 where: short stacking energy: -70.840 Base-Backbone interact. energy: -0.000 local terms energy: -79.757343 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -239.137076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.137076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.163939 (E_RNA) where: Base-Base interactions energy: -153.741 where: short stacking energy: -72.559 Base-Backbone interact. energy: -0.301 local terms energy: -85.121183 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -188.661034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.661034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.700826 (E_RNA) where: Base-Base interactions energy: -110.665 where: short stacking energy: -47.072 Base-Backbone interact. energy: -0.193 local terms energy: -77.842834 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -169.264854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.264854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.401131 (E_RNA) where: Base-Base interactions energy: -101.103 where: short stacking energy: -50.165 Base-Backbone interact. energy: -0.020 local terms energy: -68.277962 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -11.747 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: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -175.735513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.735513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.758851 (E_RNA) where: Base-Base interactions energy: -107.952 where: short stacking energy: -50.101 Base-Backbone interact. energy: -0.007 local terms energy: -67.800077 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -130.495708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.495708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.495708 (E_RNA) where: Base-Base interactions energy: -77.748 where: short stacking energy: -28.870 Base-Backbone interact. energy: -1.480 local terms energy: -51.267632 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -153.475312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.475312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.487669 (E_RNA) where: Base-Base interactions energy: -95.550 where: short stacking energy: -38.227 Base-Backbone interact. energy: -0.066 local terms energy: -57.871053 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -6.157 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -126.181597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.181597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.224401 (E_RNA) where: Base-Base interactions energy: -76.331 where: short stacking energy: -37.205 Base-Backbone interact. energy: -0.072 local terms energy: -49.821379 where: bonds (distance) C4'-P energy: -10.787 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -6.001 flat angles P-C4'-P energy: -2.464 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -256.145021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.145021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.164520 (E_RNA) where: Base-Base interactions energy: -168.388 where: short stacking energy: -77.513 Base-Backbone interact. energy: -0.637 local terms energy: -87.139637 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -248.723894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.723894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.789899 (E_RNA) where: Base-Base interactions energy: -163.871 where: short stacking energy: -72.647 Base-Backbone interact. energy: -0.563 local terms energy: -84.355111 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -241.193175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.193175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.193175 (E_RNA) where: Base-Base interactions energy: -167.692 where: short stacking energy: -73.810 Base-Backbone interact. energy: -0.000 local terms energy: -73.501187 where: bonds (distance) C4'-P energy: -10.226 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -234.375577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.375577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.423571 (E_RNA) where: Base-Base interactions energy: -154.427 where: short stacking energy: -65.536 Base-Backbone interact. energy: -0.733 local terms energy: -79.264377 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -206.813090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.813090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.918362 (E_RNA) where: Base-Base interactions energy: -134.647 where: short stacking energy: -50.098 Base-Backbone interact. energy: -1.390 local terms energy: -70.881203 where: bonds (distance) C4'-P energy: -11.376 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -165.930096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.930096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.015023 (E_RNA) where: Base-Base interactions energy: -97.041 where: short stacking energy: -46.846 Base-Backbone interact. energy: -0.112 local terms energy: -68.862305 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -12.222 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -159.002519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.002519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.079952 (E_RNA) where: Base-Base interactions energy: -91.060 where: short stacking energy: -44.924 Base-Backbone interact. energy: -0.240 local terms energy: -67.779726 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -9.799 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -163.443050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.443050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.491670 (E_RNA) where: Base-Base interactions energy: -95.844 where: short stacking energy: -43.728 Base-Backbone interact. energy: -0.089 local terms energy: -67.558392 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -172.257514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.257514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.295611 (E_RNA) where: Base-Base interactions energy: -111.557 where: short stacking energy: -50.589 Base-Backbone interact. energy: -0.012 local terms energy: -60.726703 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -149.508031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.508031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.513436 (E_RNA) where: Base-Base interactions energy: -92.084 where: short stacking energy: -37.103 Base-Backbone interact. energy: -0.183 local terms energy: -57.246873 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -257.750140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.750140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.750140 (E_RNA) where: Base-Base interactions energy: -171.585 where: short stacking energy: -78.424 Base-Backbone interact. energy: -0.001 local terms energy: -86.164105 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -259.975366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.975366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.051075 (E_RNA) where: Base-Base interactions energy: -173.166 where: short stacking energy: -74.672 Base-Backbone interact. energy: -0.044 local terms energy: -86.841568 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -254.479757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.479757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.494448 (E_RNA) where: Base-Base interactions energy: -167.044 where: short stacking energy: -73.505 Base-Backbone interact. energy: -0.729 local terms energy: -86.721207 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -229.845009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.845009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.845009 (E_RNA) where: Base-Base interactions energy: -158.119 where: short stacking energy: -66.449 Base-Backbone interact. energy: -0.222 local terms energy: -71.504333 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -234.202816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.202816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.264863 (E_RNA) where: Base-Base interactions energy: -148.402 where: short stacking energy: -70.897 Base-Backbone interact. energy: -0.058 local terms energy: -85.804886 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -152.833158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.833158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.957347 (E_RNA) where: Base-Base interactions energy: -88.072 where: short stacking energy: -43.966 Base-Backbone interact. energy: -0.374 local terms energy: -64.511622 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -9.859 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: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -149.547153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.547153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.563934 (E_RNA) where: Base-Base interactions energy: -82.004 where: short stacking energy: -43.518 Base-Backbone interact. energy: 0.133 local terms energy: -67.693645 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -203.201259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.201259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.382267 (E_RNA) where: Base-Base interactions energy: -144.678 where: short stacking energy: -53.666 Base-Backbone interact. energy: -0.461 local terms energy: -58.242628 where: bonds (distance) C4'-P energy: -10.299 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -9.981 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -222.529486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.529486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.529486 (E_RNA) where: Base-Base interactions energy: -153.307 where: short stacking energy: -64.633 Base-Backbone interact. energy: -0.008 local terms energy: -69.214746 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -10.690 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -135.834034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.834034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.883293 (E_RNA) where: Base-Base interactions energy: -84.807 where: short stacking energy: -41.635 Base-Backbone interact. energy: 1.332 local terms energy: -52.407964 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -5.711 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -259.933225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.933225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.933225 (E_RNA) where: Base-Base interactions energy: -170.538 where: short stacking energy: -74.469 Base-Backbone interact. energy: -0.046 local terms energy: -89.349355 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -260.080316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.080316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.080316 (E_RNA) where: Base-Base interactions energy: -172.977 where: short stacking energy: -77.670 Base-Backbone interact. energy: -0.001 local terms energy: -87.102267 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -241.169860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.169860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.169860 (E_RNA) where: Base-Base interactions energy: -156.690 where: short stacking energy: -68.161 Base-Backbone interact. energy: -0.581 local terms energy: -83.898784 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -234.396867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.396867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.563262 (E_RNA) where: Base-Base interactions energy: -151.266 where: short stacking energy: -64.840 Base-Backbone interact. energy: -0.014 local terms energy: -83.283383 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -233.787345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.787345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.793279 (E_RNA) where: Base-Base interactions energy: -162.078 where: short stacking energy: -63.959 Base-Backbone interact. energy: -0.000 local terms energy: -71.715135 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -153.676154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.676154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.676154 (E_RNA) where: Base-Base interactions energy: -94.046 where: short stacking energy: -48.489 Base-Backbone interact. energy: 0.415 local terms energy: -60.044843 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -11.341 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.000 (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: 308 Temperature: 1.200000 Total energy: -159.214995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.214995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.214995 (E_RNA) where: Base-Base interactions energy: -93.344 where: short stacking energy: -47.801 Base-Backbone interact. energy: -0.061 local terms energy: -65.809773 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -10.397 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -137.690107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.690107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.836804 (E_RNA) where: Base-Base interactions energy: -80.179 where: short stacking energy: -36.739 Base-Backbone interact. energy: -0.980 local terms energy: -56.677628 where: bonds (distance) C4'-P energy: -10.257 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -199.799554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.799554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.895329 (E_RNA) where: Base-Base interactions energy: -129.773 where: short stacking energy: -55.909 Base-Backbone interact. energy: -0.685 local terms energy: -69.437894 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -150.289630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.289630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.317105 (E_RNA) where: Base-Base interactions energy: -80.985 where: short stacking energy: -39.845 Base-Backbone interact. energy: -0.268 local terms energy: -69.064728 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -12.529 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -255.694604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.694604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.736249 (E_RNA) where: Base-Base interactions energy: -168.232 where: short stacking energy: -72.388 Base-Backbone interact. energy: -1.022 local terms energy: -86.482243 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -248.632279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.632279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.632279 (E_RNA) where: Base-Base interactions energy: -162.531 where: short stacking energy: -69.505 Base-Backbone interact. energy: -0.001 local terms energy: -86.100494 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -247.025309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.025309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.025309 (E_RNA) where: Base-Base interactions energy: -165.405 where: short stacking energy: -75.171 Base-Backbone interact. energy: -0.369 local terms energy: -81.251673 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -251.788724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.788724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.802652 (E_RNA) where: Base-Base interactions energy: -163.942 where: short stacking energy: -77.206 Base-Backbone interact. energy: -0.013 local terms energy: -87.847695 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -24.432 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -236.468320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.468320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.527621 (E_RNA) where: Base-Base interactions energy: -156.876 where: short stacking energy: -77.703 Base-Backbone interact. energy: -0.073 local terms energy: -79.578384 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -157.481799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.481799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.497637 (E_RNA) where: Base-Base interactions energy: -87.195 where: short stacking energy: -38.053 Base-Backbone interact. energy: -0.128 local terms energy: -70.174490 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -152.975088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.975088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.998035 (E_RNA) where: Base-Base interactions energy: -80.544 where: short stacking energy: -42.049 Base-Backbone interact. energy: -0.424 local terms energy: -72.030281 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -9.273 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -181.891704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.891704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.935462 (E_RNA) where: Base-Base interactions energy: -116.435 where: short stacking energy: -50.474 Base-Backbone interact. energy: -0.126 local terms energy: -65.373479 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -9.346 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -152.461245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.461245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.612509 (E_RNA) where: Base-Base interactions energy: -94.982 where: short stacking energy: -36.678 Base-Backbone interact. energy: -0.643 local terms energy: -56.987458 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -129.339173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.339173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.418306 (E_RNA) where: Base-Base interactions energy: -68.707 where: short stacking energy: -42.564 Base-Backbone interact. energy: -0.752 local terms energy: -59.959512 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -8.884 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -257.471681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.471681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.524565 (E_RNA) where: Base-Base interactions energy: -170.389 where: short stacking energy: -73.041 Base-Backbone interact. energy: -0.443 local terms energy: -86.692929 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -252.516354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.516354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.561312 (E_RNA) where: Base-Base interactions energy: -163.579 where: short stacking energy: -77.740 Base-Backbone interact. energy: -0.636 local terms energy: -88.345602 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -245.418231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.418231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.430960 (E_RNA) where: Base-Base interactions energy: -155.399 where: short stacking energy: -69.188 Base-Backbone interact. energy: -0.017 local terms energy: -90.015331 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -248.865640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.865640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.870637 (E_RNA) where: Base-Base interactions energy: -167.731 where: short stacking energy: -74.325 Base-Backbone interact. energy: -0.682 local terms energy: -80.457128 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -234.992504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.992504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.100613 (E_RNA) where: Base-Base interactions energy: -155.005 where: short stacking energy: -68.493 Base-Backbone interact. energy: -0.453 local terms energy: -79.642362 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -158.220411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.220411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.284761 (E_RNA) where: Base-Base interactions energy: -83.738 where: short stacking energy: -42.134 Base-Backbone interact. energy: -0.795 local terms energy: -73.751246 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -11.996 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -186.994065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.994065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.051031 (E_RNA) where: Base-Base interactions energy: -112.848 where: short stacking energy: -57.649 Base-Backbone interact. energy: -0.282 local terms energy: -73.921135 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -152.126375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.126375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.146974 (E_RNA) where: Base-Base interactions energy: -93.185 where: short stacking energy: -43.589 Base-Backbone interact. energy: -0.045 local terms energy: -58.917433 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -158.399189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.399189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.446274 (E_RNA) where: Base-Base interactions energy: -91.576 where: short stacking energy: -46.565 Base-Backbone interact. energy: -0.346 local terms energy: -66.523990 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -158.971637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.971637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.027871 (E_RNA) where: Base-Base interactions energy: -90.411 where: short stacking energy: -41.142 Base-Backbone interact. energy: -0.057 local terms energy: -68.559727 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -14.670 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -257.212196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.212196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.212196 (E_RNA) where: Base-Base interactions energy: -174.172 where: short stacking energy: -73.700 Base-Backbone interact. energy: -0.504 local terms energy: -82.535924 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -249.255072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.255072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.255072 (E_RNA) where: Base-Base interactions energy: -162.912 where: short stacking energy: -71.340 Base-Backbone interact. energy: -0.628 local terms energy: -85.715045 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -254.519358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.519358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.519358 (E_RNA) where: Base-Base interactions energy: -167.279 where: short stacking energy: -73.515 Base-Backbone interact. energy: -0.002 local terms energy: -87.238818 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -246.416996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.416996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.416996 (E_RNA) where: Base-Base interactions energy: -161.119 where: short stacking energy: -70.056 Base-Backbone interact. energy: -0.078 local terms energy: -85.220013 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -237.964555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.964555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.968173 (E_RNA) where: Base-Base interactions energy: -157.840 where: short stacking energy: -66.548 Base-Backbone interact. energy: -0.425 local terms energy: -79.702636 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -210.246964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.246964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.309639 (E_RNA) where: Base-Base interactions energy: -140.968 where: short stacking energy: -60.285 Base-Backbone interact. energy: -0.612 local terms energy: -68.730316 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -148.931529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.931529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.991526 (E_RNA) where: Base-Base interactions energy: -88.054 where: short stacking energy: -41.164 Base-Backbone interact. energy: -0.408 local terms energy: -60.529133 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -7.202 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -162.306658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.306658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.332784 (E_RNA) where: Base-Base interactions energy: -97.492 where: short stacking energy: -38.160 Base-Backbone interact. energy: -0.046 local terms energy: -64.794722 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -11.032 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -150.676073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.676073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.707068 (E_RNA) where: Base-Base interactions energy: -100.476 where: short stacking energy: -44.243 Base-Backbone interact. energy: -0.636 local terms energy: -49.594744 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -161.930158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.930158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.930158 (E_RNA) where: Base-Base interactions energy: -104.307 where: short stacking energy: -44.514 Base-Backbone interact. energy: -0.870 local terms energy: -56.753016 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -9.858 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -10.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -256.336089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.336089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.336089 (E_RNA) where: Base-Base interactions energy: -174.104 where: short stacking energy: -71.605 Base-Backbone interact. energy: -0.639 local terms energy: -81.592709 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -250.357976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.357976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.357976 (E_RNA) where: Base-Base interactions energy: -163.499 where: short stacking energy: -71.454 Base-Backbone interact. energy: -0.032 local terms energy: -86.827611 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -251.877506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.877506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.877506 (E_RNA) where: Base-Base interactions energy: -169.975 where: short stacking energy: -74.442 Base-Backbone interact. energy: -0.505 local terms energy: -81.397208 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -240.550223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.550223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.589905 (E_RNA) where: Base-Base interactions energy: -160.421 where: short stacking energy: -65.828 Base-Backbone interact. energy: -0.798 local terms energy: -79.370780 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -10.061 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -249.850803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.850803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.871022 (E_RNA) where: Base-Base interactions energy: -159.497 where: short stacking energy: -71.965 Base-Backbone interact. energy: -0.088 local terms energy: -90.285435 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -185.661557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.661557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.795746 (E_RNA) where: Base-Base interactions energy: -117.185 where: short stacking energy: -57.264 Base-Backbone interact. energy: -0.338 local terms energy: -68.272286 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -148.120407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.120407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.187657 (E_RNA) where: Base-Base interactions energy: -87.092 where: short stacking energy: -45.912 Base-Backbone interact. energy: -1.493 local terms energy: -59.603545 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -170.858208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.858208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.888764 (E_RNA) where: Base-Base interactions energy: -95.609 where: short stacking energy: -49.119 Base-Backbone interact. energy: -0.021 local terms energy: -75.259144 where: bonds (distance) C4'-P energy: -10.904 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -137.571421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.571421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.606127 (E_RNA) where: Base-Base interactions energy: -83.363 where: short stacking energy: -34.476 Base-Backbone interact. energy: 1.718 local terms energy: -55.960292 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -6.809 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -138.440782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.440782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.704062 (E_RNA) where: Base-Base interactions energy: -80.237 where: short stacking energy: -42.451 Base-Backbone interact. energy: -0.101 local terms energy: -58.365575 where: bonds (distance) C4'-P energy: -9.450 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: -12.375 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -254.601466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.601466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.647911 (E_RNA) where: Base-Base interactions energy: -169.451 where: short stacking energy: -77.566 Base-Backbone interact. energy: -0.119 local terms energy: -85.078117 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -255.116777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.116777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.116777 (E_RNA) where: Base-Base interactions energy: -170.344 where: short stacking energy: -75.702 Base-Backbone interact. energy: -0.896 local terms energy: -83.877551 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -251.026478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.026478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.037983 (E_RNA) where: Base-Base interactions energy: -172.023 where: short stacking energy: -72.920 Base-Backbone interact. energy: -0.006 local terms energy: -79.008074 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -244.515733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.515733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.515733 (E_RNA) where: Base-Base interactions energy: -161.212 where: short stacking energy: -70.948 Base-Backbone interact. energy: -0.003 local terms energy: -83.300728 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -243.105133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.105133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.105133 (E_RNA) where: Base-Base interactions energy: -163.322 where: short stacking energy: -72.484 Base-Backbone interact. energy: -0.299 local terms energy: -79.484539 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -227.126943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.126943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.384770 (E_RNA) where: Base-Base interactions energy: -148.183 where: short stacking energy: -61.079 Base-Backbone interact. energy: -0.320 local terms energy: -78.881594 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -152.497569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.497569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.497569 (E_RNA) where: Base-Base interactions energy: -86.374 where: short stacking energy: -47.171 Base-Backbone interact. energy: -0.022 local terms energy: -66.101494 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -11.491 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -161.482881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.482881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.666063 (E_RNA) where: Base-Base interactions energy: -94.528 where: short stacking energy: -41.618 Base-Backbone interact. energy: -0.300 local terms energy: -66.837305 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -156.815062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.815062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.859494 (E_RNA) where: Base-Base interactions energy: -98.650 where: short stacking energy: -48.495 Base-Backbone interact. energy: -0.380 local terms energy: -57.829796 where: bonds (distance) C4'-P energy: -9.425 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -3.840 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -139.937943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.937943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.937943 (E_RNA) where: Base-Base interactions energy: -79.317 where: short stacking energy: -37.593 Base-Backbone interact. energy: -0.523 local terms energy: -60.098860 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -255.776359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.776359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.776359 (E_RNA) where: Base-Base interactions energy: -166.884 where: short stacking energy: -71.091 Base-Backbone interact. energy: -0.029 local terms energy: -88.862931 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -254.573444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.573444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.573444 (E_RNA) where: Base-Base interactions energy: -164.959 where: short stacking energy: -74.203 Base-Backbone interact. energy: -0.284 local terms energy: -89.329663 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -246.217415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.217415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.240061 (E_RNA) where: Base-Base interactions energy: -162.777 where: short stacking energy: -72.662 Base-Backbone interact. energy: -0.043 local terms energy: -83.420033 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -247.066707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.066707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.255295 (E_RNA) where: Base-Base interactions energy: -162.623 where: short stacking energy: -68.317 Base-Backbone interact. energy: -0.000 local terms energy: -84.631841 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -213.571230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.571230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.581056 (E_RNA) where: Base-Base interactions energy: -136.315 where: short stacking energy: -59.292 Base-Backbone interact. energy: -0.499 local terms energy: -76.766622 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -233.913209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.913209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.913209 (E_RNA) where: Base-Base interactions energy: -155.507 where: short stacking energy: -64.775 Base-Backbone interact. energy: -1.121 local terms energy: -77.285209 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -159.094333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.094333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.145490 (E_RNA) where: Base-Base interactions energy: -95.291 where: short stacking energy: -41.420 Base-Backbone interact. energy: -0.029 local terms energy: -63.826233 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -11.966 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -149.738769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.738769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.786334 (E_RNA) where: Base-Base interactions energy: -89.404 where: short stacking energy: -39.834 Base-Backbone interact. energy: -1.212 local terms energy: -59.170163 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -157.215751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.215751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.354203 (E_RNA) where: Base-Base interactions energy: -89.490 where: short stacking energy: -43.133 Base-Backbone interact. energy: 0.632 local terms energy: -68.496208 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -134.099844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.099844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.137662 (E_RNA) where: Base-Base interactions energy: -76.076 where: short stacking energy: -30.600 Base-Backbone interact. energy: -0.191 local terms energy: -57.870089 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -2.262 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -254.344075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.344075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.357630 (E_RNA) where: Base-Base interactions energy: -173.360 where: short stacking energy: -74.094 Base-Backbone interact. energy: -0.825 local terms energy: -80.172620 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -258.592091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.592091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.592091 (E_RNA) where: Base-Base interactions energy: -171.071 where: short stacking energy: -79.260 Base-Backbone interact. energy: -0.334 local terms energy: -87.187194 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -254.603269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.603269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.639914 (E_RNA) where: Base-Base interactions energy: -174.627 where: short stacking energy: -77.547 Base-Backbone interact. energy: -0.271 local terms energy: -79.741927 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -256.236910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.236910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.257630 (E_RNA) where: Base-Base interactions energy: -170.853 where: short stacking energy: -74.268 Base-Backbone interact. energy: -0.082 local terms energy: -85.322523 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -226.902859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.902859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.913816 (E_RNA) where: Base-Base interactions energy: -156.655 where: short stacking energy: -66.777 Base-Backbone interact. energy: -0.621 local terms energy: -69.638613 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -231.676635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.676635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.676635 (E_RNA) where: Base-Base interactions energy: -155.163 where: short stacking energy: -67.781 Base-Backbone interact. energy: -0.015 local terms energy: -76.499161 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -162.829040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.829040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.845831 (E_RNA) where: Base-Base interactions energy: -93.138 where: short stacking energy: -48.932 Base-Backbone interact. energy: -0.113 local terms energy: -69.594908 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -13.463 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -152.934868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.934868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.976164 (E_RNA) where: Base-Base interactions energy: -91.711 where: short stacking energy: -43.790 Base-Backbone interact. energy: -0.144 local terms energy: -61.120664 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -131.170143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.170143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.185766 (E_RNA) where: Base-Base interactions energy: -73.390 where: short stacking energy: -37.485 Base-Backbone interact. energy: -0.335 local terms energy: -57.460416 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -130.665265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.665265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.944129 (E_RNA) where: Base-Base interactions energy: -78.236 where: short stacking energy: -40.645 Base-Backbone interact. energy: -0.279 local terms energy: -52.428846 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -11.615 flat angles C4'-P-C4' energy: -11.294 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -3.559 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: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -260.140930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.140930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.160172 (E_RNA) where: Base-Base interactions energy: -176.824 where: short stacking energy: -75.054 Base-Backbone interact. energy: -0.579 local terms energy: -82.756626 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -250.781959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.781959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.893305 (E_RNA) where: Base-Base interactions energy: -172.165 where: short stacking energy: -71.771 Base-Backbone interact. energy: -0.081 local terms energy: -78.647275 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -241.393776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.393776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.402664 (E_RNA) where: Base-Base interactions energy: -162.393 where: short stacking energy: -74.610 Base-Backbone interact. energy: -0.027 local terms energy: -78.982792 where: bonds (distance) C4'-P energy: -9.232 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -246.201825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.201825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.221791 (E_RNA) where: Base-Base interactions energy: -163.656 where: short stacking energy: -73.740 Base-Backbone interact. energy: -0.150 local terms energy: -82.416262 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -238.537888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.537888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.607390 (E_RNA) where: Base-Base interactions energy: -159.537 where: short stacking energy: -65.550 Base-Backbone interact. energy: -0.013 local terms energy: -79.057374 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -235.931956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.931956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.931956 (E_RNA) where: Base-Base interactions energy: -152.307 where: short stacking energy: -71.998 Base-Backbone interact. energy: -0.010 local terms energy: -83.614253 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -183.168689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.168689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.208664 (E_RNA) where: Base-Base interactions energy: -117.479 where: short stacking energy: -54.204 Base-Backbone interact. energy: -0.253 local terms energy: -65.476836 where: bonds (distance) C4'-P energy: -9.873 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -151.565512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.565512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.671143 (E_RNA) where: Base-Base interactions energy: -82.369 where: short stacking energy: -39.653 Base-Backbone interact. energy: 0.536 local terms energy: -69.837240 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -13.027 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -144.175428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.175428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.320710 (E_RNA) where: Base-Base interactions energy: -89.411 where: short stacking energy: -37.348 Base-Backbone interact. energy: -1.249 local terms energy: -53.660584 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -128.915135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.915135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.133610 (E_RNA) where: Base-Base interactions energy: -69.898 where: short stacking energy: -37.030 Base-Backbone interact. energy: -0.428 local terms energy: -58.807428 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -11.068 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -8.001 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: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -258.986603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.986603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.001392 (E_RNA) where: Base-Base interactions energy: -178.646 where: short stacking energy: -76.308 Base-Backbone interact. energy: -0.203 local terms energy: -80.152317 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -255.326940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.326940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.326940 (E_RNA) where: Base-Base interactions energy: -170.123 where: short stacking energy: -72.271 Base-Backbone interact. energy: -0.025 local terms energy: -85.178929 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -246.064234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.064234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.064234 (E_RNA) where: Base-Base interactions energy: -160.032 where: short stacking energy: -68.915 Base-Backbone interact. energy: -0.590 local terms energy: -85.442479 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -237.887225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.887225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.901932 (E_RNA) where: Base-Base interactions energy: -158.579 where: short stacking energy: -68.051 Base-Backbone interact. energy: 2.889 local terms energy: -82.211644 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -249.417971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.417971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.430182 (E_RNA) where: Base-Base interactions energy: -163.899 where: short stacking energy: -73.544 Base-Backbone interact. energy: -0.128 local terms energy: -85.403887 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -211.304269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.304269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.304269 (E_RNA) where: Base-Base interactions energy: -134.277 where: short stacking energy: -67.122 Base-Backbone interact. energy: -0.022 local terms energy: -77.005161 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -169.895649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.895649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.991445 (E_RNA) where: Base-Base interactions energy: -102.960 where: short stacking energy: -58.297 Base-Backbone interact. energy: -0.638 local terms energy: -66.393967 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -145.129690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.129690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.211311 (E_RNA) where: Base-Base interactions energy: -87.398 where: short stacking energy: -35.942 Base-Backbone interact. energy: -0.320 local terms energy: -57.493704 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -9.410 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -140.746182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.746182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.746182 (E_RNA) where: Base-Base interactions energy: -80.218 where: short stacking energy: -42.682 Base-Backbone interact. energy: 0.505 local terms energy: -61.033225 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -8.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -131.690457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.690457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.730916 (E_RNA) where: Base-Base interactions energy: -78.764 where: short stacking energy: -43.499 Base-Backbone interact. energy: -0.126 local terms energy: -52.840523 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -11.616 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -256.648902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.648902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.718193 (E_RNA) where: Base-Base interactions energy: -170.766 where: short stacking energy: -79.088 Base-Backbone interact. energy: -0.002 local terms energy: -85.950187 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -248.492078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.492078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.492078 (E_RNA) where: Base-Base interactions energy: -161.249 where: short stacking energy: -70.937 Base-Backbone interact. energy: -0.030 local terms energy: -87.213476 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -246.857902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.857902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.864849 (E_RNA) where: Base-Base interactions energy: -167.531 where: short stacking energy: -72.562 Base-Backbone interact. energy: 0.190 local terms energy: -79.523968 where: bonds (distance) C4'-P energy: -10.195 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -23.082 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: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -234.708059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.708059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.708059 (E_RNA) where: Base-Base interactions energy: -160.198 where: short stacking energy: -69.279 Base-Backbone interact. energy: -0.001 local terms energy: -74.509199 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -238.734318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.734318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.738895 (E_RNA) where: Base-Base interactions energy: -154.640 where: short stacking energy: -60.126 Base-Backbone interact. energy: -0.098 local terms energy: -84.001275 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -176.531178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.531178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.531178 (E_RNA) where: Base-Base interactions energy: -106.777 where: short stacking energy: -43.797 Base-Backbone interact. energy: -0.086 local terms energy: -69.667939 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -12.245 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -173.497854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.497854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.501635 (E_RNA) where: Base-Base interactions energy: -112.667 where: short stacking energy: -46.584 Base-Backbone interact. energy: -0.096 local terms energy: -60.738919 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -9.970 flat angles P-C4'-P energy: -3.304 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -142.559357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.559357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.605199 (E_RNA) where: Base-Base interactions energy: -80.948 where: short stacking energy: -34.726 Base-Backbone interact. energy: -0.188 local terms energy: -61.469130 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -5.694 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -152.587526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.587526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.587526 (E_RNA) where: Base-Base interactions energy: -88.591 where: short stacking energy: -50.289 Base-Backbone interact. energy: -0.006 local terms energy: -63.990587 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -10.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -140.728070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.728070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.958824 (E_RNA) where: Base-Base interactions energy: -78.820 where: short stacking energy: -52.185 Base-Backbone interact. energy: -0.460 local terms energy: -61.679013 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -9.447 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -10.495 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: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -255.255756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.255756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.300635 (E_RNA) where: Base-Base interactions energy: -166.835 where: short stacking energy: -73.331 Base-Backbone interact. energy: -0.001 local terms energy: -88.464482 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -254.884360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.884360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.884360 (E_RNA) where: Base-Base interactions energy: -170.249 where: short stacking energy: -69.056 Base-Backbone interact. energy: -0.770 local terms energy: -83.864725 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -241.020051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.020051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.020051 (E_RNA) where: Base-Base interactions energy: -165.376 where: short stacking energy: -72.973 Base-Backbone interact. energy: -0.121 local terms energy: -75.523230 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -233.385478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.385478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.385478 (E_RNA) where: Base-Base interactions energy: -158.139 where: short stacking energy: -68.865 Base-Backbone interact. energy: -0.052 local terms energy: -75.194301 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -218.131557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.131557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.131557 (E_RNA) where: Base-Base interactions energy: -147.871 where: short stacking energy: -56.994 Base-Backbone interact. energy: -0.130 local terms energy: -70.130668 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -10.827 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -194.681998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.681998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.682063 (E_RNA) where: Base-Base interactions energy: -127.491 where: short stacking energy: -54.217 Base-Backbone interact. energy: 0.367 local terms energy: -67.558374 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -178.724170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.724170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.739451 (E_RNA) where: Base-Base interactions energy: -102.277 where: short stacking energy: -54.388 Base-Backbone interact. energy: -0.912 local terms energy: -75.550552 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -13.976 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -150.925630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.925630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.931416 (E_RNA) where: Base-Base interactions energy: -87.943 where: short stacking energy: -45.734 Base-Backbone interact. energy: -0.380 local terms energy: -62.608947 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -10.820 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -133.100878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.100878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.262241 (E_RNA) where: Base-Base interactions energy: -79.203 where: short stacking energy: -41.761 Base-Backbone interact. energy: -0.319 local terms energy: -53.740091 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -129.781234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.781234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.018118 (E_RNA) where: Base-Base interactions energy: -74.523 where: short stacking energy: -39.388 Base-Backbone interact. energy: -0.442 local terms energy: -55.052882 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -9.025 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -257.178841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.178841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.293809 (E_RNA) where: Base-Base interactions energy: -167.868 where: short stacking energy: -74.796 Base-Backbone interact. energy: -0.001 local terms energy: -89.424630 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -254.999832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.999832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.084400 (E_RNA) where: Base-Base interactions energy: -164.507 where: short stacking energy: -76.358 Base-Backbone interact. energy: -0.005 local terms energy: -90.573006 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -240.848460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.848460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.878261 (E_RNA) where: Base-Base interactions energy: -164.540 where: short stacking energy: -67.027 Base-Backbone interact. energy: -0.214 local terms energy: -76.124697 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -249.057551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.057551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.057551 (E_RNA) where: Base-Base interactions energy: -165.956 where: short stacking energy: -73.525 Base-Backbone interact. energy: -0.024 local terms energy: -83.077993 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -212.815914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.815914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.832347 (E_RNA) where: Base-Base interactions energy: -141.907 where: short stacking energy: -62.236 Base-Backbone interact. energy: -0.063 local terms energy: -70.863035 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -235.950301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.950301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.957548 (E_RNA) where: Base-Base interactions energy: -156.435 where: short stacking energy: -69.027 Base-Backbone interact. energy: -1.680 local terms energy: -77.842269 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -166.548722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.548722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.755119 (E_RNA) where: Base-Base interactions energy: -94.890 where: short stacking energy: -45.839 Base-Backbone interact. energy: -0.153 local terms energy: -71.711186 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -10.116 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -149.447957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.447957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.447957 (E_RNA) where: Base-Base interactions energy: -88.999 where: short stacking energy: -46.798 Base-Backbone interact. energy: -0.012 local terms energy: -60.436863 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -137.402733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.402733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.443516 (E_RNA) where: Base-Base interactions energy: -85.208 where: short stacking energy: -36.305 Base-Backbone interact. energy: -0.014 local terms energy: -52.221169 where: bonds (distance) C4'-P energy: -4.592 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -132.095917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.095917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.095917 (E_RNA) where: Base-Base interactions energy: -84.218 where: short stacking energy: -40.296 Base-Backbone interact. energy: -0.354 local terms energy: -47.524498 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -10.221 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -255.286313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.286313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.306385 (E_RNA) where: Base-Base interactions energy: -169.843 where: short stacking energy: -75.005 Base-Backbone interact. energy: -0.003 local terms energy: -85.461233 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -253.494740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.494740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.525988 (E_RNA) where: Base-Base interactions energy: -164.970 where: short stacking energy: -78.672 Base-Backbone interact. energy: -0.081 local terms energy: -88.474655 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -244.466311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.466311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.466311 (E_RNA) where: Base-Base interactions energy: -160.247 where: short stacking energy: -70.510 Base-Backbone interact. energy: -0.002 local terms energy: -84.217442 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -232.543539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.543539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.673020 (E_RNA) where: Base-Base interactions energy: -149.562 where: short stacking energy: -67.762 Base-Backbone interact. energy: -0.011 local terms energy: -83.099574 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -225.584739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.584739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.584739 (E_RNA) where: Base-Base interactions energy: -143.778 where: short stacking energy: -59.190 Base-Backbone interact. energy: -0.379 local terms energy: -81.427416 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -221.890493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.890493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.123606 (E_RNA) where: Base-Base interactions energy: -142.500 where: short stacking energy: -59.697 Base-Backbone interact. energy: -0.121 local terms energy: -79.502574 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -20.562 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: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -164.483603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.483603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.483603 (E_RNA) where: Base-Base interactions energy: -97.515 where: short stacking energy: -49.180 Base-Backbone interact. energy: -0.514 local terms energy: -66.454589 where: bonds (distance) C4'-P energy: -10.151 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -163.522792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.522792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.522792 (E_RNA) where: Base-Base interactions energy: -95.677 where: short stacking energy: -47.084 Base-Backbone interact. energy: -0.808 local terms energy: -67.037865 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -139.381268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.381268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.456033 (E_RNA) where: Base-Base interactions energy: -78.588 where: short stacking energy: -37.724 Base-Backbone interact. energy: -0.100 local terms energy: -60.768239 where: bonds (distance) C4'-P energy: -10.419 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -10.715 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -107.865541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.865541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.298523 (E_RNA) where: Base-Base interactions energy: -59.790 where: short stacking energy: -20.077 Base-Backbone interact. energy: -0.268 local terms energy: -48.240658 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -9.242 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -1.130 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: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -257.147241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.147241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.165079 (E_RNA) where: Base-Base interactions energy: -164.603 where: short stacking energy: -70.108 Base-Backbone interact. energy: -0.157 local terms energy: -92.405658 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -255.493247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.493247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.493247 (E_RNA) where: Base-Base interactions energy: -172.188 where: short stacking energy: -74.987 Base-Backbone interact. energy: -0.149 local terms energy: -83.156355 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -250.141950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.141950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.295810 (E_RNA) where: Base-Base interactions energy: -165.568 where: short stacking energy: -72.950 Base-Backbone interact. energy: -1.180 local terms energy: -83.547299 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -240.712372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.712372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.724397 (E_RNA) where: Base-Base interactions energy: -159.920 where: short stacking energy: -67.990 Base-Backbone interact. energy: 0.572 local terms energy: -81.376858 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -240.579156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.579156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.586791 (E_RNA) where: Base-Base interactions energy: -157.006 where: short stacking energy: -72.561 Base-Backbone interact. energy: -0.011 local terms energy: -83.569862 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -236.760653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.760653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.804100 (E_RNA) where: Base-Base interactions energy: -164.413 where: short stacking energy: -67.640 Base-Backbone interact. energy: -0.000 local terms energy: -72.390512 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -10.725 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -169.316205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.316205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.316205 (E_RNA) where: Base-Base interactions energy: -100.157 where: short stacking energy: -46.404 Base-Backbone interact. energy: -0.095 local terms energy: -69.063888 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -12.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -163.543908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.543908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.697081 (E_RNA) where: Base-Base interactions energy: -101.567 where: short stacking energy: -47.307 Base-Backbone interact. energy: -0.047 local terms energy: -62.082697 where: bonds (distance) C4'-P energy: -10.242 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -113.254003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.254003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.495096 (E_RNA) where: Base-Base interactions energy: -57.081 where: short stacking energy: -29.961 Base-Backbone interact. energy: -1.092 local terms energy: -56.322326 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -4.027 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: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -137.549351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.549351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.603356 (E_RNA) where: Base-Base interactions energy: -75.666 where: short stacking energy: -36.368 Base-Backbone interact. energy: -0.066 local terms energy: -61.871295 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -254.301476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.301476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.301476 (E_RNA) where: Base-Base interactions energy: -170.777 where: short stacking energy: -75.508 Base-Backbone interact. energy: -0.160 local terms energy: -83.364811 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -256.819119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.819119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.826888 (E_RNA) where: Base-Base interactions energy: -168.051 where: short stacking energy: -72.233 Base-Backbone interact. energy: -0.018 local terms energy: -88.758267 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -250.052373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.052373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.052373 (E_RNA) where: Base-Base interactions energy: -172.842 where: short stacking energy: -68.392 Base-Backbone interact. energy: -0.277 local terms energy: -76.932654 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -241.469310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.469310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.482199 (E_RNA) where: Base-Base interactions energy: -159.496 where: short stacking energy: -68.914 Base-Backbone interact. energy: -0.100 local terms energy: -81.886224 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -241.826020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.826020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.946336 (E_RNA) where: Base-Base interactions energy: -156.226 where: short stacking energy: -73.724 Base-Backbone interact. energy: -0.000 local terms energy: -85.719993 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -232.263138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.263138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.319513 (E_RNA) where: Base-Base interactions energy: -153.446 where: short stacking energy: -66.930 Base-Backbone interact. energy: -0.008 local terms energy: -78.865793 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -162.839417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.839417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.874931 (E_RNA) where: Base-Base interactions energy: -100.442 where: short stacking energy: -54.067 Base-Backbone interact. energy: -0.051 local terms energy: -62.381699 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -153.221451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.221451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.265220 (E_RNA) where: Base-Base interactions energy: -94.426 where: short stacking energy: -47.718 Base-Backbone interact. energy: 0.072 local terms energy: -58.911535 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -9.620 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -149.575678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.575678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.951659 (E_RNA) where: Base-Base interactions energy: -84.787 where: short stacking energy: -41.751 Base-Backbone interact. energy: -0.132 local terms energy: -65.032496 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -13.110 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: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -136.009315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.009315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.078410 (E_RNA) where: Base-Base interactions energy: -77.550 where: short stacking energy: -37.428 Base-Backbone interact. energy: -1.143 local terms energy: -57.385254 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -252.516904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.516904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.607535 (E_RNA) where: Base-Base interactions energy: -164.576 where: short stacking energy: -74.131 Base-Backbone interact. energy: -0.004 local terms energy: -88.027484 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -22.766 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: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -258.668545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.668545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.668545 (E_RNA) where: Base-Base interactions energy: -170.229 where: short stacking energy: -72.834 Base-Backbone interact. energy: -0.797 local terms energy: -87.642666 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -250.763875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.763875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.763875 (E_RNA) where: Base-Base interactions energy: -168.142 where: short stacking energy: -73.852 Base-Backbone interact. energy: -0.005 local terms energy: -82.616534 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -245.629635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.629635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.634817 (E_RNA) where: Base-Base interactions energy: -166.083 where: short stacking energy: -77.157 Base-Backbone interact. energy: -0.001 local terms energy: -79.550592 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -234.755193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.755193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.828245 (E_RNA) where: Base-Base interactions energy: -155.083 where: short stacking energy: -61.748 Base-Backbone interact. energy: -0.349 local terms energy: -79.396207 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -18.252 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -183.503696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.503696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.515084 (E_RNA) where: Base-Base interactions energy: -119.525 where: short stacking energy: -58.002 Base-Backbone interact. energy: 2.165 local terms energy: -66.154486 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -161.925078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.925078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.925078 (E_RNA) where: Base-Base interactions energy: -99.103 where: short stacking energy: -41.290 Base-Backbone interact. energy: -0.216 local terms energy: -62.606257 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -164.508178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.508178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.594323 (E_RNA) where: Base-Base interactions energy: -92.280 where: short stacking energy: -42.624 Base-Backbone interact. energy: -0.002 local terms energy: -72.312000 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -13.459 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -144.921457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.921457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.195797 (E_RNA) where: Base-Base interactions energy: -81.332 where: short stacking energy: -42.605 Base-Backbone interact. energy: -0.596 local terms energy: -63.267925 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -131.281279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.281279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.281279 (E_RNA) where: Base-Base interactions energy: -70.631 where: short stacking energy: -30.890 Base-Backbone interact. energy: -0.019 local terms energy: -60.631208 where: bonds (distance) C4'-P energy: -11.078 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -251.401673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.401673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.401673 (E_RNA) where: Base-Base interactions energy: -164.285 where: short stacking energy: -69.817 Base-Backbone interact. energy: -0.213 local terms energy: -86.903468 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -250.364478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.364478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.364478 (E_RNA) where: Base-Base interactions energy: -163.821 where: short stacking energy: -77.998 Base-Backbone interact. energy: -0.215 local terms energy: -86.328984 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -251.134985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.134985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.216733 (E_RNA) where: Base-Base interactions energy: -174.248 where: short stacking energy: -74.574 Base-Backbone interact. energy: -0.106 local terms energy: -76.862924 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -2.527 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -225.909743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.909743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.051594 (E_RNA) where: Base-Base interactions energy: -150.583 where: short stacking energy: -69.577 Base-Backbone interact. energy: -0.236 local terms energy: -75.232436 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -240.936331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.936331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.936331 (E_RNA) where: Base-Base interactions energy: -166.331 where: short stacking energy: -69.838 Base-Backbone interact. energy: -0.041 local terms energy: -74.564214 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -179.553849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.553849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.553849 (E_RNA) where: Base-Base interactions energy: -107.698 where: short stacking energy: -49.944 Base-Backbone interact. energy: -0.374 local terms energy: -71.481359 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -10.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -158.009537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.009537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.009537 (E_RNA) where: Base-Base interactions energy: -89.600 where: short stacking energy: -40.174 Base-Backbone interact. energy: -0.246 local terms energy: -68.163495 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -10.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -173.267317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.267317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.288942 (E_RNA) where: Base-Base interactions energy: -113.633 where: short stacking energy: -54.215 Base-Backbone interact. energy: -0.163 local terms energy: -59.492541 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -10.822 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -9.792 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -131.893461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.893461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.780676 (E_RNA) where: Base-Base interactions energy: -69.557 where: short stacking energy: -31.926 Base-Backbone interact. energy: -0.198 local terms energy: -63.025714 where: bonds (distance) C4'-P energy: -11.016 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -140.735548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.735548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.735548 (E_RNA) where: Base-Base interactions energy: -84.716 where: short stacking energy: -36.555 Base-Backbone interact. energy: -0.163 local terms energy: -55.856160 where: bonds (distance) C4'-P energy: -9.582 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -253.676293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.676293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.729687 (E_RNA) where: Base-Base interactions energy: -165.124 where: short stacking energy: -74.354 Base-Backbone interact. energy: -0.534 local terms energy: -88.070946 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -247.375751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.375751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.385689 (E_RNA) where: Base-Base interactions energy: -164.189 where: short stacking energy: -71.308 Base-Backbone interact. energy: -0.092 local terms energy: -83.105466 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -242.633467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.633467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.664098 (E_RNA) where: Base-Base interactions energy: -165.612 where: short stacking energy: -68.301 Base-Backbone interact. energy: -0.660 local terms energy: -76.392100 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -240.973765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.973765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.979409 (E_RNA) where: Base-Base interactions energy: -157.218 where: short stacking energy: -73.535 Base-Backbone interact. energy: -0.013 local terms energy: -83.747748 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -229.641256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.641256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.641256 (E_RNA) where: Base-Base interactions energy: -155.345 where: short stacking energy: -60.802 Base-Backbone interact. energy: -0.006 local terms energy: -74.290579 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -157.335519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.335519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.361393 (E_RNA) where: Base-Base interactions energy: -95.615 where: short stacking energy: -43.515 Base-Backbone interact. energy: 0.195 local terms energy: -61.941339 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -143.862329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.862329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.983921 (E_RNA) where: Base-Base interactions energy: -82.108 where: short stacking energy: -39.815 Base-Backbone interact. energy: -0.090 local terms energy: -61.785832 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -143.401793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.401793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.401793 (E_RNA) where: Base-Base interactions energy: -89.468 where: short stacking energy: -43.809 Base-Backbone interact. energy: -0.373 local terms energy: -53.561065 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -9.882 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -4.329 tors. eta vs tors. theta energy: -9.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -149.500202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.500202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.590256 (E_RNA) where: Base-Base interactions energy: -97.592 where: short stacking energy: -46.376 Base-Backbone interact. energy: -0.104 local terms energy: -51.893950 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -133.781715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.781715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.859584 (E_RNA) where: Base-Base interactions energy: -81.092 where: short stacking energy: -43.233 Base-Backbone interact. energy: -0.018 local terms energy: -52.749533 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -2.980 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -259.424332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.424332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.457273 (E_RNA) where: Base-Base interactions energy: -171.669 where: short stacking energy: -70.948 Base-Backbone interact. energy: -0.031 local terms energy: -87.757506 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -245.035330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.035330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.035330 (E_RNA) where: Base-Base interactions energy: -158.055 where: short stacking energy: -70.573 Base-Backbone interact. energy: -0.210 local terms energy: -86.771130 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -247.646606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.646606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.656737 (E_RNA) where: Base-Base interactions energy: -162.481 where: short stacking energy: -73.336 Base-Backbone interact. energy: -0.280 local terms energy: -84.895547 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -235.211554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.211554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.274713 (E_RNA) where: Base-Base interactions energy: -153.273 where: short stacking energy: -68.719 Base-Backbone interact. energy: -0.039 local terms energy: -81.963335 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -221.158379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.158379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.206238 (E_RNA) where: Base-Base interactions energy: -152.390 where: short stacking energy: -62.136 Base-Backbone interact. energy: 0.773 local terms energy: -69.588564 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -7.066 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -157.991052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.991052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.991052 (E_RNA) where: Base-Base interactions energy: -92.871 where: short stacking energy: -45.809 Base-Backbone interact. energy: -0.475 local terms energy: -64.644369 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -3.792 tors. eta vs tors. theta energy: -9.565 Dist. restrs. and SS energy: 0.000 (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: 327 Temperature: 1.200000 Total energy: -171.786753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.786753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.786753 (E_RNA) where: Base-Base interactions energy: -103.079 where: short stacking energy: -40.923 Base-Backbone interact. energy: -0.559 local terms energy: -68.149434 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -167.168952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.168952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.287090 (E_RNA) where: Base-Base interactions energy: -97.315 where: short stacking energy: -49.104 Base-Backbone interact. energy: -0.602 local terms energy: -69.369663 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -145.289327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.289327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.316998 (E_RNA) where: Base-Base interactions energy: -82.535 where: short stacking energy: -40.224 Base-Backbone interact. energy: -0.008 local terms energy: -62.773627 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -136.277252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.277252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.345630 (E_RNA) where: Base-Base interactions energy: -75.205 where: short stacking energy: -39.256 Base-Backbone interact. energy: -0.154 local terms energy: -60.987169 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -9.792 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -260.351897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.351897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.351897 (E_RNA) where: Base-Base interactions energy: -174.413 where: short stacking energy: -78.267 Base-Backbone interact. energy: -0.025 local terms energy: -85.913953 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -248.431024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.431024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.431024 (E_RNA) where: Base-Base interactions energy: -167.029 where: short stacking energy: -77.182 Base-Backbone interact. energy: -0.211 local terms energy: -81.190263 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -253.049624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.049624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.170631 (E_RNA) where: Base-Base interactions energy: -168.859 where: short stacking energy: -73.928 Base-Backbone interact. energy: -0.009 local terms energy: -84.302240 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -244.733550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.733550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.733550 (E_RNA) where: Base-Base interactions energy: -155.773 where: short stacking energy: -62.447 Base-Backbone interact. energy: -0.004 local terms energy: -88.956605 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -234.366569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.366569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.366569 (E_RNA) where: Base-Base interactions energy: -151.513 where: short stacking energy: -56.707 Base-Backbone interact. energy: -1.005 local terms energy: -81.848828 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -150.509302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.509302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.537899 (E_RNA) where: Base-Base interactions energy: -91.116 where: short stacking energy: -41.972 Base-Backbone interact. energy: -0.395 local terms energy: -59.026828 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -6.375 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -172.680882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.680882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.680882 (E_RNA) where: Base-Base interactions energy: -109.987 where: short stacking energy: -53.754 Base-Backbone interact. energy: -0.060 local terms energy: -62.633717 where: bonds (distance) C4'-P energy: -11.703 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -152.023778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.023778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.182369 (E_RNA) where: Base-Base interactions energy: -92.754 where: short stacking energy: -51.145 Base-Backbone interact. energy: 0.543 local terms energy: -59.971211 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -10.995 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -137.054407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.054407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.427676 (E_RNA) where: Base-Base interactions energy: -81.991 where: short stacking energy: -40.045 Base-Backbone interact. energy: -0.480 local terms energy: -54.956160 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -4.557 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -122.562604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.562604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.606989 (E_RNA) where: Base-Base interactions energy: -65.268 where: short stacking energy: -32.534 Base-Backbone interact. energy: 0.852 local terms energy: -58.191317 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -1.021 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -255.146884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.146884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.146884 (E_RNA) where: Base-Base interactions energy: -167.951 where: short stacking energy: -74.617 Base-Backbone interact. energy: -0.014 local terms energy: -87.181978 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -261.396306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.396306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.608701 (E_RNA) where: Base-Base interactions energy: -168.264 where: short stacking energy: -76.612 Base-Backbone interact. energy: -0.001 local terms energy: -93.344039 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -235.849237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.849237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.927368 (E_RNA) where: Base-Base interactions energy: -151.781 where: short stacking energy: -68.199 Base-Backbone interact. energy: -0.012 local terms energy: -84.134648 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -245.843582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.843582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.932963 (E_RNA) where: Base-Base interactions energy: -165.599 where: short stacking energy: -72.449 Base-Backbone interact. energy: -0.346 local terms energy: -79.987680 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -234.651919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.651919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.697206 (E_RNA) where: Base-Base interactions energy: -162.422 where: short stacking energy: -67.611 Base-Backbone interact. energy: -0.035 local terms energy: -72.239828 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -177.414197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.414197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.414197 (E_RNA) where: Base-Base interactions energy: -107.664 where: short stacking energy: -50.906 Base-Backbone interact. energy: -0.513 local terms energy: -69.237687 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -11.166 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -145.000014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.000014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.021974 (E_RNA) where: Base-Base interactions energy: -86.950 where: short stacking energy: -43.328 Base-Backbone interact. energy: -0.264 local terms energy: -57.807936 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -7.152 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -12.950 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -157.621215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.621215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.650641 (E_RNA) where: Base-Base interactions energy: -94.157 where: short stacking energy: -47.470 Base-Backbone interact. energy: -0.757 local terms energy: -62.735985 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -7.972 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -14.100 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -120.862471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.862471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.862646 (E_RNA) where: Base-Base interactions energy: -73.644 where: short stacking energy: -39.208 Base-Backbone interact. energy: 0.978 local terms energy: -48.196667 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -9.638 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -141.754517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.754517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.802882 (E_RNA) where: Base-Base interactions energy: -77.542 where: short stacking energy: -35.543 Base-Backbone interact. energy: 0.249 local terms energy: -64.509833 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -257.468100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.468100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.468100 (E_RNA) where: Base-Base interactions energy: -169.166 where: short stacking energy: -79.702 Base-Backbone interact. energy: -0.239 local terms energy: -88.062338 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -252.581320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.581320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.609520 (E_RNA) where: Base-Base interactions energy: -168.738 where: short stacking energy: -76.909 Base-Backbone interact. energy: -0.011 local terms energy: -83.860396 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -22.139 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: 330 Temperature: 1.000000 Total energy: -233.460220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.460220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.460220 (E_RNA) where: Base-Base interactions energy: -152.962 where: short stacking energy: -62.074 Base-Backbone interact. energy: -0.084 local terms energy: -80.413962 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -243.723489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.723489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.723489 (E_RNA) where: Base-Base interactions energy: -162.989 where: short stacking energy: -63.747 Base-Backbone interact. energy: -0.005 local terms energy: -80.729668 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -232.834822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.834822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.993411 (E_RNA) where: Base-Base interactions energy: -156.047 where: short stacking energy: -68.379 Base-Backbone interact. energy: -1.079 local terms energy: -75.866844 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -178.455294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.455294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.459903 (E_RNA) where: Base-Base interactions energy: -107.990 where: short stacking energy: -43.545 Base-Backbone interact. energy: -0.199 local terms energy: -70.270232 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -157.964048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.964048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.965185 (E_RNA) where: Base-Base interactions energy: -94.572 where: short stacking energy: -41.421 Base-Backbone interact. energy: -0.162 local terms energy: -63.232069 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -148.053397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.053397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.053397 (E_RNA) where: Base-Base interactions energy: -82.732 where: short stacking energy: -38.373 Base-Backbone interact. energy: -0.110 local terms energy: -65.211107 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -119.050254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.050254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.126715 (E_RNA) where: Base-Base interactions energy: -75.867 where: short stacking energy: -32.085 Base-Backbone interact. energy: 0.097 local terms energy: -43.356452 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: 2.315 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -133.843063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.843063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.846484 (E_RNA) where: Base-Base interactions energy: -72.315 where: short stacking energy: -27.471 Base-Backbone interact. energy: -0.153 local terms energy: -61.378533 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -3.706 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -261.451770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.451770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.451770 (E_RNA) where: Base-Base interactions energy: -171.864 where: short stacking energy: -70.824 Base-Backbone interact. energy: -0.434 local terms energy: -89.153810 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -251.845894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.845894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.845894 (E_RNA) where: Base-Base interactions energy: -170.025 where: short stacking energy: -75.879 Base-Backbone interact. energy: -0.006 local terms energy: -81.814944 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -248.495993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.495993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.544189 (E_RNA) where: Base-Base interactions energy: -167.975 where: short stacking energy: -67.942 Base-Backbone interact. energy: -0.003 local terms energy: -80.565926 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -248.140511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.140511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.143004 (E_RNA) where: Base-Base interactions energy: -162.284 where: short stacking energy: -68.310 Base-Backbone interact. energy: -0.004 local terms energy: -85.855056 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -239.903220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.903220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.148825 (E_RNA) where: Base-Base interactions energy: -162.757 where: short stacking energy: -70.657 Base-Backbone interact. energy: -0.004 local terms energy: -77.387596 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -19.945 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: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -214.866089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.866089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.866089 (E_RNA) where: Base-Base interactions energy: -140.210 where: short stacking energy: -61.267 Base-Backbone interact. energy: -0.364 local terms energy: -74.292522 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -162.294224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.294224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.296688 (E_RNA) where: Base-Base interactions energy: -98.446 where: short stacking energy: -44.522 Base-Backbone interact. energy: -1.359 local terms energy: -62.492085 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -186.251866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.251866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.251866 (E_RNA) where: Base-Base interactions energy: -119.690 where: short stacking energy: -43.695 Base-Backbone interact. energy: 0.096 local terms energy: -66.658354 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -10.698 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -144.817317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.817317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.896640 (E_RNA) where: Base-Base interactions energy: -86.606 where: short stacking energy: -46.007 Base-Backbone interact. energy: -0.122 local terms energy: -58.168775 where: bonds (distance) C4'-P energy: -7.113 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -3.904 tors. eta vs tors. theta energy: -12.993 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -125.490881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.490881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.521385 (E_RNA) where: Base-Base interactions energy: -68.452 where: short stacking energy: -30.264 Base-Backbone interact. energy: 0.192 local terms energy: -57.261492 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -0.123 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -260.194295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.194295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.269561 (E_RNA) where: Base-Base interactions energy: -172.187 where: short stacking energy: -75.998 Base-Backbone interact. energy: -0.475 local terms energy: -87.608007 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -251.770908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.770908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.776340 (E_RNA) where: Base-Base interactions energy: -168.003 where: short stacking energy: -72.514 Base-Backbone interact. energy: -0.328 local terms energy: -83.445314 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -20.039 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -245.723169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.723169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.723169 (E_RNA) where: Base-Base interactions energy: -161.087 where: short stacking energy: -75.025 Base-Backbone interact. energy: -0.669 local terms energy: -83.967117 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -244.380324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.380324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.380324 (E_RNA) where: Base-Base interactions energy: -161.932 where: short stacking energy: -70.595 Base-Backbone interact. energy: -0.165 local terms energy: -82.283313 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -240.766517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.766517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.832461 (E_RNA) where: Base-Base interactions energy: -156.445 where: short stacking energy: -71.454 Base-Backbone interact. energy: -0.776 local terms energy: -83.611597 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -230.163353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.163353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.163353 (E_RNA) where: Base-Base interactions energy: -159.124 where: short stacking energy: -69.350 Base-Backbone interact. energy: -0.050 local terms energy: -70.988970 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -195.156700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.156700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.174266 (E_RNA) where: Base-Base interactions energy: -120.812 where: short stacking energy: -49.876 Base-Backbone interact. energy: -0.006 local terms energy: -74.356426 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -167.841359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.841359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.938732 (E_RNA) where: Base-Base interactions energy: -111.949 where: short stacking energy: -50.234 Base-Backbone interact. energy: -0.864 local terms energy: -55.126104 where: bonds (distance) C4'-P energy: -9.665 bonds (distance) P-C4' energy: -9.675 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -154.297181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.297181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.324335 (E_RNA) where: Base-Base interactions energy: -91.600 where: short stacking energy: -51.959 Base-Backbone interact. energy: -0.418 local terms energy: -62.306416 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -11.308 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -140.159532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.159532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.417228 (E_RNA) where: Base-Base interactions energy: -81.122 where: short stacking energy: -41.714 Base-Backbone interact. energy: -0.160 local terms energy: -59.135471 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -258.005419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.005419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.017381 (E_RNA) where: Base-Base interactions energy: -168.234 where: short stacking energy: -78.682 Base-Backbone interact. energy: -1.206 local terms energy: -88.576927 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -253.360030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.360030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.360030 (E_RNA) where: Base-Base interactions energy: -167.172 where: short stacking energy: -73.923 Base-Backbone interact. energy: 0.526 local terms energy: -86.714038 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -249.714113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.714113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.714113 (E_RNA) where: Base-Base interactions energy: -171.507 where: short stacking energy: -77.732 Base-Backbone interact. energy: -0.009 local terms energy: -78.198064 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -242.337058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.337058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.468499 (E_RNA) where: Base-Base interactions energy: -160.346 where: short stacking energy: -69.827 Base-Backbone interact. energy: -0.280 local terms energy: -81.842222 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -240.321697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.321697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.372742 (E_RNA) where: Base-Base interactions energy: -155.919 where: short stacking energy: -69.417 Base-Backbone interact. energy: -0.014 local terms energy: -84.439471 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -233.418482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.418482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.478113 (E_RNA) where: Base-Base interactions energy: -154.310 where: short stacking energy: -69.263 Base-Backbone interact. energy: -1.517 local terms energy: -77.650820 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -181.964028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.964028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.017583 (E_RNA) where: Base-Base interactions energy: -118.086 where: short stacking energy: -57.848 Base-Backbone interact. energy: -0.016 local terms energy: -63.915584 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -9.164 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -163.323205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.323205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.373406 (E_RNA) where: Base-Base interactions energy: -102.553 where: short stacking energy: -45.324 Base-Backbone interact. energy: 0.222 local terms energy: -61.042412 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -134.466103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.466103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.646555 (E_RNA) where: Base-Base interactions energy: -73.469 where: short stacking energy: -38.943 Base-Backbone interact. energy: -0.618 local terms energy: -60.559482 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -151.645331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.645331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.821640 (E_RNA) where: Base-Base interactions energy: -95.948 where: short stacking energy: -42.063 Base-Backbone interact. energy: -0.737 local terms energy: -55.136656 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -9.985 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -265.363858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.363858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.363858 (E_RNA) where: Base-Base interactions energy: -175.751 where: short stacking energy: -75.359 Base-Backbone interact. energy: -0.059 local terms energy: -89.554105 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -247.938195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.938195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.938195 (E_RNA) where: Base-Base interactions energy: -160.608 where: short stacking energy: -68.562 Base-Backbone interact. energy: -0.006 local terms energy: -87.323856 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -239.993736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.993736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.993736 (E_RNA) where: Base-Base interactions energy: -170.330 where: short stacking energy: -76.603 Base-Backbone interact. energy: -0.586 local terms energy: -69.078366 where: bonds (distance) C4'-P energy: -8.871 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -244.938521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.938521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.957417 (E_RNA) where: Base-Base interactions energy: -164.693 where: short stacking energy: -69.143 Base-Backbone interact. energy: -0.027 local terms energy: -80.237326 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -241.464410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.464410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.464410 (E_RNA) where: Base-Base interactions energy: -161.281 where: short stacking energy: -73.456 Base-Backbone interact. energy: 0.064 local terms energy: -80.247815 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -227.170850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.170850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.246587 (E_RNA) where: Base-Base interactions energy: -156.261 where: short stacking energy: -64.941 Base-Backbone interact. energy: -0.609 local terms energy: -70.376424 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -22.200 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -180.097736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.097736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.107613 (E_RNA) where: Base-Base interactions energy: -107.264 where: short stacking energy: -55.933 Base-Backbone interact. energy: -0.523 local terms energy: -72.321210 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -142.202293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.202293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.376241 (E_RNA) where: Base-Base interactions energy: -77.477 where: short stacking energy: -34.700 Base-Backbone interact. energy: -0.454 local terms energy: -64.445492 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -152.786281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.786281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.888781 (E_RNA) where: Base-Base interactions energy: -91.022 where: short stacking energy: -46.266 Base-Backbone interact. energy: 0.368 local terms energy: -62.235026 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -8.338 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -126.628039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.628039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.695427 (E_RNA) where: Base-Base interactions energy: -76.636 where: short stacking energy: -35.560 Base-Backbone interact. energy: 0.578 local terms energy: -50.638033 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -8.421 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -254.030439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.030439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.129324 (E_RNA) where: Base-Base interactions energy: -168.819 where: short stacking energy: -75.568 Base-Backbone interact. energy: -0.020 local terms energy: -85.290277 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -253.690763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.690763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.708170 (E_RNA) where: Base-Base interactions energy: -166.217 where: short stacking energy: -69.563 Base-Backbone interact. energy: -0.805 local terms energy: -86.686686 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -250.529529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.529529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.529529 (E_RNA) where: Base-Base interactions energy: -172.297 where: short stacking energy: -76.975 Base-Backbone interact. energy: -0.341 local terms energy: -77.891421 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -10.751 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -24.103 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -244.422758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.422758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.422758 (E_RNA) where: Base-Base interactions energy: -158.503 where: short stacking energy: -67.504 Base-Backbone interact. energy: -0.733 local terms energy: -85.186717 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -243.224778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.224778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.226119 (E_RNA) where: Base-Base interactions energy: -160.037 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.251 local terms energy: -82.937825 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -236.358699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.358699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.373357 (E_RNA) where: Base-Base interactions energy: -153.435 where: short stacking energy: -64.378 Base-Backbone interact. energy: -0.750 local terms energy: -82.188263 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -161.248375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.248375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.258652 (E_RNA) where: Base-Base interactions energy: -93.440 where: short stacking energy: -42.063 Base-Backbone interact. energy: 0.110 local terms energy: -67.928403 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -7.706 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -160.048034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.048034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.086296 (E_RNA) where: Base-Base interactions energy: -89.773 where: short stacking energy: -38.323 Base-Backbone interact. energy: -0.036 local terms energy: -70.277828 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -131.826290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.826290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.826290 (E_RNA) where: Base-Base interactions energy: -75.731 where: short stacking energy: -40.576 Base-Backbone interact. energy: -0.413 local terms energy: -55.682520 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -138.222471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.222471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.222471 (E_RNA) where: Base-Base interactions energy: -81.194 where: short stacking energy: -31.023 Base-Backbone interact. energy: -0.346 local terms energy: -56.682308 where: bonds (distance) C4'-P energy: -9.822 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -11.872 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -254.910303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.910303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.915166 (E_RNA) where: Base-Base interactions energy: -164.915 where: short stacking energy: -69.915 Base-Backbone interact. energy: -0.321 local terms energy: -89.678972 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -249.090326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.090326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.135049 (E_RNA) where: Base-Base interactions energy: -164.322 where: short stacking energy: -67.515 Base-Backbone interact. energy: 0.657 local terms energy: -85.469765 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -254.721681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.721681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.721681 (E_RNA) where: Base-Base interactions energy: -171.268 where: short stacking energy: -77.188 Base-Backbone interact. energy: -0.045 local terms energy: -83.408909 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -241.490123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.490123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.641942 (E_RNA) where: Base-Base interactions energy: -162.469 where: short stacking energy: -68.401 Base-Backbone interact. energy: -1.163 local terms energy: -78.010154 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -239.600897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.600897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.626242 (E_RNA) where: Base-Base interactions energy: -159.131 where: short stacking energy: -73.187 Base-Backbone interact. energy: -0.264 local terms energy: -80.231278 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -234.675991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.675991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.675991 (E_RNA) where: Base-Base interactions energy: -155.257 where: short stacking energy: -64.880 Base-Backbone interact. energy: -0.302 local terms energy: -79.116373 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -175.591642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.591642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.591642 (E_RNA) where: Base-Base interactions energy: -117.629 where: short stacking energy: -51.414 Base-Backbone interact. energy: 2.310 local terms energy: -60.272171 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -11.905 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -12.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -147.931298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.931298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.015694 (E_RNA) where: Base-Base interactions energy: -88.682 where: short stacking energy: -44.299 Base-Backbone interact. energy: -0.292 local terms energy: -59.042076 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -146.444831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.444831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.671985 (E_RNA) where: Base-Base interactions energy: -90.358 where: short stacking energy: -43.294 Base-Backbone interact. energy: 0.597 local terms energy: -56.910901 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -117.261966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.261966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.387852 (E_RNA) where: Base-Base interactions energy: -64.609 where: short stacking energy: -25.768 Base-Backbone interact. energy: 0.975 local terms energy: -53.754475 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -256.785608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.785608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.827776 (E_RNA) where: Base-Base interactions energy: -171.556 where: short stacking energy: -75.306 Base-Backbone interact. energy: -0.001 local terms energy: -85.270939 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -245.139733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.139733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.314862 (E_RNA) where: Base-Base interactions energy: -163.950 where: short stacking energy: -72.013 Base-Backbone interact. energy: -0.454 local terms energy: -80.910260 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -21.261 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: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -248.245236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.245236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.245236 (E_RNA) where: Base-Base interactions energy: -160.537 where: short stacking energy: -71.220 Base-Backbone interact. energy: -0.138 local terms energy: -87.570149 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -242.738919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.738919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.748897 (E_RNA) where: Base-Base interactions energy: -151.813 where: short stacking energy: -68.981 Base-Backbone interact. energy: -0.063 local terms energy: -90.873443 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -238.902063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.902063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.973550 (E_RNA) where: Base-Base interactions energy: -161.361 where: short stacking energy: -69.046 Base-Backbone interact. energy: -0.419 local terms energy: -77.193118 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -233.780339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.780339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.991040 (E_RNA) where: Base-Base interactions energy: -157.667 where: short stacking energy: -71.414 Base-Backbone interact. energy: -0.003 local terms energy: -76.320558 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -164.356453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.356453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.470645 (E_RNA) where: Base-Base interactions energy: -98.245 where: short stacking energy: -41.047 Base-Backbone interact. energy: -0.036 local terms energy: -66.190220 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -12.084 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -152.214559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.214559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.401174 (E_RNA) where: Base-Base interactions energy: -90.271 where: short stacking energy: -35.153 Base-Backbone interact. energy: -0.248 local terms energy: -61.882309 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -10.204 flat angles C4'-P-C4' energy: -9.746 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -143.571506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.571506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.848737 (E_RNA) where: Base-Base interactions energy: -74.304 where: short stacking energy: -33.593 Base-Backbone interact. energy: -0.002 local terms energy: -69.542869 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -130.473855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.473855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.837941 (E_RNA) where: Base-Base interactions energy: -72.809 where: short stacking energy: -35.071 Base-Backbone interact. energy: -0.215 local terms energy: -57.813855 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -256.285903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.285903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.438863 (E_RNA) where: Base-Base interactions energy: -168.937 where: short stacking energy: -74.475 Base-Backbone interact. energy: 0.057 local terms energy: -87.558660 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -23.045 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: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -252.345994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.345994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.572323 (E_RNA) where: Base-Base interactions energy: -166.144 where: short stacking energy: -77.988 Base-Backbone interact. energy: -0.339 local terms energy: -86.090079 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -25.050 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: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -252.253636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.253636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.253636 (E_RNA) where: Base-Base interactions energy: -168.783 where: short stacking energy: -69.868 Base-Backbone interact. energy: -0.094 local terms energy: -83.376445 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -241.670351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.670351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.680264 (E_RNA) where: Base-Base interactions energy: -160.501 where: short stacking energy: -65.909 Base-Backbone interact. energy: 0.567 local terms energy: -81.745908 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -244.462496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.462496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.468243 (E_RNA) where: Base-Base interactions energy: -161.170 where: short stacking energy: -77.175 Base-Backbone interact. energy: 0.413 local terms energy: -83.711677 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -234.819940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.819940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.819940 (E_RNA) where: Base-Base interactions energy: -147.393 where: short stacking energy: -63.972 Base-Backbone interact. energy: 0.115 local terms energy: -87.542383 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -154.827715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.827715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.827715 (E_RNA) where: Base-Base interactions energy: -88.993 where: short stacking energy: -47.726 Base-Backbone interact. energy: -0.081 local terms energy: -65.754195 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -153.979083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.979083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.979083 (E_RNA) where: Base-Base interactions energy: -86.645 where: short stacking energy: -31.969 Base-Backbone interact. energy: -0.776 local terms energy: -66.557890 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -145.403618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.403618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.430839 (E_RNA) where: Base-Base interactions energy: -86.966 where: short stacking energy: -42.479 Base-Backbone interact. energy: -0.027 local terms energy: -58.437498 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -143.818270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.818270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.748638 (E_RNA) where: Base-Base interactions energy: -76.785 where: short stacking energy: -43.350 Base-Backbone interact. energy: -0.006 local terms energy: -67.957140 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -14.578 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: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -267.910104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.910104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.954030 (E_RNA) where: Base-Base interactions energy: -175.019 where: short stacking energy: -80.097 Base-Backbone interact. energy: -0.391 local terms energy: -92.543927 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -249.730959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.730959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.758745 (E_RNA) where: Base-Base interactions energy: -165.830 where: short stacking energy: -71.641 Base-Backbone interact. energy: -0.069 local terms energy: -83.860397 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -23.494 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: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -254.719908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.719908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.806922 (E_RNA) where: Base-Base interactions energy: -167.551 where: short stacking energy: -73.785 Base-Backbone interact. energy: -0.042 local terms energy: -87.214297 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -249.388698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.388698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.449329 (E_RNA) where: Base-Base interactions energy: -171.275 where: short stacking energy: -73.583 Base-Backbone interact. energy: -0.579 local terms energy: -77.595451 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -229.377431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.377431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.377431 (E_RNA) where: Base-Base interactions energy: -148.657 where: short stacking energy: -67.956 Base-Backbone interact. energy: -0.844 local terms energy: -79.875815 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -159.055662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.055662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.168526 (E_RNA) where: Base-Base interactions energy: -91.654 where: short stacking energy: -50.265 Base-Backbone interact. energy: -0.078 local terms energy: -67.436139 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -13.072 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: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -220.289644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.289644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.348344 (E_RNA) where: Base-Base interactions energy: -143.218 where: short stacking energy: -59.311 Base-Backbone interact. energy: -0.006 local terms energy: -77.123635 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -145.535878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.535878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.576330 (E_RNA) where: Base-Base interactions energy: -95.981 where: short stacking energy: -44.876 Base-Backbone interact. energy: 0.447 local terms energy: -50.042550 where: bonds (distance) C4'-P energy: -7.095 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -145.380898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.380898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.380898 (E_RNA) where: Base-Base interactions energy: -92.256 where: short stacking energy: -40.763 Base-Backbone interact. energy: -0.008 local terms energy: -53.116954 where: bonds (distance) C4'-P energy: -9.952 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -11.035 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -129.990930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.990930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.063154 (E_RNA) where: Base-Base interactions energy: -69.437 where: short stacking energy: -37.685 Base-Backbone interact. energy: -0.922 local terms energy: -59.704141 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -251.641180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.641180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.641180 (E_RNA) where: Base-Base interactions energy: -170.409 where: short stacking energy: -76.906 Base-Backbone interact. energy: -0.146 local terms energy: -81.086805 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -255.864533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.864533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.886839 (E_RNA) where: Base-Base interactions energy: -170.653 where: short stacking energy: -76.494 Base-Backbone interact. energy: -0.000 local terms energy: -85.233274 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -251.115115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.115115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.117278 (E_RNA) where: Base-Base interactions energy: -165.561 where: short stacking energy: -74.300 Base-Backbone interact. energy: -0.014 local terms energy: -85.541748 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -243.358335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.358335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.377310 (E_RNA) where: Base-Base interactions energy: -160.307 where: short stacking energy: -68.768 Base-Backbone interact. energy: -0.322 local terms energy: -82.747528 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -238.702876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.702876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.769859 (E_RNA) where: Base-Base interactions energy: -165.190 where: short stacking energy: -72.151 Base-Backbone interact. energy: -0.140 local terms energy: -73.439648 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -152.767261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.767261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.002597 (E_RNA) where: Base-Base interactions energy: -81.264 where: short stacking energy: -43.580 Base-Backbone interact. energy: -0.088 local terms energy: -71.650058 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -14.763 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -193.798401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.798401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.819722 (E_RNA) where: Base-Base interactions energy: -122.889 where: short stacking energy: -53.446 Base-Backbone interact. energy: -0.042 local terms energy: -70.888974 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -151.052230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.052230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.353133 (E_RNA) where: Base-Base interactions energy: -85.876 where: short stacking energy: -42.972 Base-Backbone interact. energy: 0.031 local terms energy: -65.508400 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -133.612592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.612592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.612592 (E_RNA) where: Base-Base interactions energy: -79.211 where: short stacking energy: -30.031 Base-Backbone interact. energy: -0.730 local terms energy: -53.671520 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -2.158 tors. eta vs tors. theta energy: -6.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -128.269620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.269620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.269620 (E_RNA) where: Base-Base interactions energy: -76.689 where: short stacking energy: -31.832 Base-Backbone interact. energy: -0.087 local terms energy: -51.493689 where: bonds (distance) C4'-P energy: -6.761 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -10.438 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -5.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -255.442611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.442611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.525887 (E_RNA) where: Base-Base interactions energy: -172.342 where: short stacking energy: -76.950 Base-Backbone interact. energy: -0.001 local terms energy: -83.182599 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -256.522492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.522492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.522492 (E_RNA) where: Base-Base interactions energy: -173.567 where: short stacking energy: -70.386 Base-Backbone interact. energy: -0.048 local terms energy: -82.906533 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -248.262390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.262390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.407979 (E_RNA) where: Base-Base interactions energy: -160.939 where: short stacking energy: -77.122 Base-Backbone interact. energy: -0.001 local terms energy: -87.468214 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -241.318140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.318140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.442871 (E_RNA) where: Base-Base interactions energy: -153.757 where: short stacking energy: -69.985 Base-Backbone interact. energy: -0.636 local terms energy: -87.049984 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -229.728943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.728943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.732152 (E_RNA) where: Base-Base interactions energy: -152.718 where: short stacking energy: -64.189 Base-Backbone interact. energy: -0.320 local terms energy: -76.694288 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -159.810388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.810388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.810388 (E_RNA) where: Base-Base interactions energy: -105.906 where: short stacking energy: -45.728 Base-Backbone interact. energy: -0.161 local terms energy: -53.742910 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -7.721 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -8.442 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -156.957063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.957063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.016064 (E_RNA) where: Base-Base interactions energy: -88.482 where: short stacking energy: -48.711 Base-Backbone interact. energy: -0.315 local terms energy: -68.219172 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -152.836637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.836637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.859469 (E_RNA) where: Base-Base interactions energy: -92.917 where: short stacking energy: -43.131 Base-Backbone interact. energy: -0.569 local terms energy: -59.373469 where: bonds (distance) C4'-P energy: -8.983 bonds (distance) P-C4' energy: -11.423 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -10.552 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -133.672898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.672898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.876094 (E_RNA) where: Base-Base interactions energy: -81.822 where: short stacking energy: -38.417 Base-Backbone interact. energy: -0.738 local terms energy: -51.316736 where: bonds (distance) C4'-P energy: -9.147 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -136.035264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.035264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.035264 (E_RNA) where: Base-Base interactions energy: -69.673 where: short stacking energy: -39.314 Base-Backbone interact. energy: -0.109 local terms energy: -66.252823 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -256.526557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.526557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.533756 (E_RNA) where: Base-Base interactions energy: -178.041 where: short stacking energy: -73.284 Base-Backbone interact. energy: -0.347 local terms energy: -78.145444 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -22.489 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: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -252.514288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.514288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.514288 (E_RNA) where: Base-Base interactions energy: -163.102 where: short stacking energy: -66.406 Base-Backbone interact. energy: -0.000 local terms energy: -89.412630 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -248.305077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.305077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.324028 (E_RNA) where: Base-Base interactions energy: -163.751 where: short stacking energy: -73.666 Base-Backbone interact. energy: -0.588 local terms energy: -83.985041 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -243.401720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.401720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.433276 (E_RNA) where: Base-Base interactions energy: -163.642 where: short stacking energy: -67.925 Base-Backbone interact. energy: -0.237 local terms energy: -79.553643 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -238.328312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.328312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.340190 (E_RNA) where: Base-Base interactions energy: -158.431 where: short stacking energy: -65.906 Base-Backbone interact. energy: -0.042 local terms energy: -79.867038 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -171.939715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.939715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.086177 (E_RNA) where: Base-Base interactions energy: -99.142 where: short stacking energy: -51.848 Base-Backbone interact. energy: -0.437 local terms energy: -72.507866 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -14.817 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -178.356721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.356721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.389426 (E_RNA) where: Base-Base interactions energy: -110.893 where: short stacking energy: -56.901 Base-Backbone interact. energy: 0.119 local terms energy: -67.614667 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -146.050503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.050503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.050503 (E_RNA) where: Base-Base interactions energy: -86.296 where: short stacking energy: -37.295 Base-Backbone interact. energy: -0.090 local terms energy: -59.664601 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -136.427615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.427615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.427615 (E_RNA) where: Base-Base interactions energy: -90.322 where: short stacking energy: -43.472 Base-Backbone interact. energy: -0.205 local terms energy: -45.900701 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -6.946 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -3.606 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -125.681356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.681356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.699551 (E_RNA) where: Base-Base interactions energy: -64.027 where: short stacking energy: -26.706 Base-Backbone interact. energy: 0.079 local terms energy: -61.751336 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -5.733 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -252.247847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.247847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.274065 (E_RNA) where: Base-Base interactions energy: -163.768 where: short stacking energy: -70.856 Base-Backbone interact. energy: -0.015 local terms energy: -88.490744 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -23.864 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: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -256.411504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.411504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.411504 (E_RNA) where: Base-Base interactions energy: -174.415 where: short stacking energy: -75.447 Base-Backbone interact. energy: -0.013 local terms energy: -81.982811 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -246.291750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.291750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.342234 (E_RNA) where: Base-Base interactions energy: -159.967 where: short stacking energy: -73.858 Base-Backbone interact. energy: -0.268 local terms energy: -86.107663 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -242.663705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.663705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.663705 (E_RNA) where: Base-Base interactions energy: -163.746 where: short stacking energy: -77.247 Base-Backbone interact. energy: -0.486 local terms energy: -78.431122 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -236.705296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.705296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.706424 (E_RNA) where: Base-Base interactions energy: -147.748 where: short stacking energy: -64.953 Base-Backbone interact. energy: -0.001 local terms energy: -88.958248 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -163.388905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.388905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.418900 (E_RNA) where: Base-Base interactions energy: -95.728 where: short stacking energy: -47.053 Base-Backbone interact. energy: -0.672 local terms energy: -67.019725 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -152.297285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.297285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.341957 (E_RNA) where: Base-Base interactions energy: -88.548 where: short stacking energy: -36.314 Base-Backbone interact. energy: -0.087 local terms energy: -63.707603 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -138.806756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.806756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.813336 (E_RNA) where: Base-Base interactions energy: -72.665 where: short stacking energy: -33.797 Base-Backbone interact. energy: -0.038 local terms energy: -66.110216 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -144.905585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.905585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.905585 (E_RNA) where: Base-Base interactions energy: -82.747 where: short stacking energy: -41.602 Base-Backbone interact. energy: -0.468 local terms energy: -61.690984 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -139.470636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.470636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.502001 (E_RNA) where: Base-Base interactions energy: -77.668 where: short stacking energy: -33.935 Base-Backbone interact. energy: -1.060 local terms energy: -60.774691 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -256.569774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.569774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.569774 (E_RNA) where: Base-Base interactions energy: -171.321 where: short stacking energy: -69.893 Base-Backbone interact. energy: -0.003 local terms energy: -85.245800 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -254.194414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.194414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.194414 (E_RNA) where: Base-Base interactions energy: -163.690 where: short stacking energy: -75.315 Base-Backbone interact. energy: -0.884 local terms energy: -89.619585 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -240.178428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.178428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.178428 (E_RNA) where: Base-Base interactions energy: -160.001 where: short stacking energy: -69.732 Base-Backbone interact. energy: -0.253 local terms energy: -79.924073 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -250.700449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.700449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.708814 (E_RNA) where: Base-Base interactions energy: -168.651 where: short stacking energy: -76.336 Base-Backbone interact. energy: 0.901 local terms energy: -82.958835 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -243.336577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.336577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.367547 (E_RNA) where: Base-Base interactions energy: -165.514 where: short stacking energy: -76.119 Base-Backbone interact. energy: -0.007 local terms energy: -77.846855 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -176.528377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.528377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.609315 (E_RNA) where: Base-Base interactions energy: -111.355 where: short stacking energy: -47.965 Base-Backbone interact. energy: -0.105 local terms energy: -65.148736 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -174.304276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.304276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.406733 (E_RNA) where: Base-Base interactions energy: -102.360 where: short stacking energy: -46.294 Base-Backbone interact. energy: -1.201 local terms energy: -70.845884 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -144.928606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.928606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.956122 (E_RNA) where: Base-Base interactions energy: -90.730 where: short stacking energy: -48.780 Base-Backbone interact. energy: -0.726 local terms energy: -53.500909 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -9.486 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -127.329774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.329774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.579926 (E_RNA) where: Base-Base interactions energy: -78.235 where: short stacking energy: -35.969 Base-Backbone interact. energy: -0.114 local terms energy: -49.230865 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -4.605 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -137.193486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.193486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.515470 (E_RNA) where: Base-Base interactions energy: -79.575 where: short stacking energy: -34.044 Base-Backbone interact. energy: -0.887 local terms energy: -57.053927 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -4.055 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -8.156 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -250.825877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.825877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.825877 (E_RNA) where: Base-Base interactions energy: -164.944 where: short stacking energy: -67.722 Base-Backbone interact. energy: -0.671 local terms energy: -85.210167 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -251.621457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.621457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.663547 (E_RNA) where: Base-Base interactions energy: -172.862 where: short stacking energy: -74.827 Base-Backbone interact. energy: -0.068 local terms energy: -78.733260 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -240.610221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.610221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.611635 (E_RNA) where: Base-Base interactions energy: -158.167 where: short stacking energy: -66.357 Base-Backbone interact. energy: -0.018 local terms energy: -82.427044 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -239.993222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.993222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.993222 (E_RNA) where: Base-Base interactions energy: -161.750 where: short stacking energy: -64.816 Base-Backbone interact. energy: -0.186 local terms energy: -78.056357 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -237.539995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.539995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.548944 (E_RNA) where: Base-Base interactions energy: -160.698 where: short stacking energy: -70.955 Base-Backbone interact. energy: 0.138 local terms energy: -76.989332 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -169.878702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.878702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.057421 (E_RNA) where: Base-Base interactions energy: -97.706 where: short stacking energy: -44.265 Base-Backbone interact. energy: -1.596 local terms energy: -70.755360 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -11.005 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -168.094408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.094408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.107078 (E_RNA) where: Base-Base interactions energy: -101.250 where: short stacking energy: -41.536 Base-Backbone interact. energy: -0.389 local terms energy: -66.467803 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -12.145 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -156.384070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.384070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.418509 (E_RNA) where: Base-Base interactions energy: -89.118 where: short stacking energy: -40.525 Base-Backbone interact. energy: -0.125 local terms energy: -67.175522 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -11.100 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -121.077999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.077999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.530242 (E_RNA) where: Base-Base interactions energy: -71.973 where: short stacking energy: -25.206 Base-Backbone interact. energy: -0.711 local terms energy: -48.845960 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -3.901 tors. eta vs tors. theta energy: -4.599 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: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -140.538698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.538698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.604783 (E_RNA) where: Base-Base interactions energy: -79.977 where: short stacking energy: -48.176 Base-Backbone interact. energy: 4.995 local terms energy: -65.622205 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -8.105 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -11.817 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -254.344312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.344312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.349732 (E_RNA) where: Base-Base interactions energy: -169.071 where: short stacking energy: -71.832 Base-Backbone interact. energy: -0.399 local terms energy: -84.879537 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -251.622042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.622042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.642602 (E_RNA) where: Base-Base interactions energy: -163.198 where: short stacking energy: -71.520 Base-Backbone interact. energy: -0.386 local terms energy: -88.059240 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -247.378805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.378805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.378805 (E_RNA) where: Base-Base interactions energy: -160.041 where: short stacking energy: -69.761 Base-Backbone interact. energy: -0.129 local terms energy: -87.209495 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -246.159686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.159686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.219651 (E_RNA) where: Base-Base interactions energy: -156.815 where: short stacking energy: -64.102 Base-Backbone interact. energy: -0.042 local terms energy: -89.361933 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -238.543922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.543922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.569244 (E_RNA) where: Base-Base interactions energy: -165.761 where: short stacking energy: -74.359 Base-Backbone interact. energy: -0.130 local terms energy: -72.678052 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -169.446871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.446871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.729873 (E_RNA) where: Base-Base interactions energy: -96.655 where: short stacking energy: -50.396 Base-Backbone interact. energy: -0.137 local terms energy: -72.937488 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -11.417 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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -168.306312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.306312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.370714 (E_RNA) where: Base-Base interactions energy: -96.976 where: short stacking energy: -42.215 Base-Backbone interact. energy: -0.158 local terms energy: -71.236231 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -160.803746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.803746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.812880 (E_RNA) where: Base-Base interactions energy: -105.200 where: short stacking energy: -52.353 Base-Backbone interact. energy: -0.715 local terms energy: -54.898286 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -9.677 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -138.218915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.218915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.242792 (E_RNA) where: Base-Base interactions energy: -86.271 where: short stacking energy: -37.192 Base-Backbone interact. energy: -0.694 local terms energy: -51.277789 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -7.227 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -158.278664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.278664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.331029 (E_RNA) where: Base-Base interactions energy: -94.923 where: short stacking energy: -51.110 Base-Backbone interact. energy: -0.627 local terms energy: -62.781659 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -13.349 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -256.005226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.005226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.005226 (E_RNA) where: Base-Base interactions energy: -168.502 where: short stacking energy: -71.165 Base-Backbone interact. energy: -0.001 local terms energy: -87.501696 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -248.583975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.583975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.583975 (E_RNA) where: Base-Base interactions energy: -166.411 where: short stacking energy: -73.305 Base-Backbone interact. energy: -0.074 local terms energy: -82.098792 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -251.738804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.738804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.801193 (E_RNA) where: Base-Base interactions energy: -167.552 where: short stacking energy: -73.643 Base-Backbone interact. energy: -0.100 local terms energy: -84.149273 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -22.037 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: 347 Temperature: 1.050000 Total energy: -242.660841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.660841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.704776 (E_RNA) where: Base-Base interactions energy: -161.406 where: short stacking energy: -69.601 Base-Backbone interact. energy: -0.590 local terms energy: -80.709413 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -238.230346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.230346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.246992 (E_RNA) where: Base-Base interactions energy: -151.764 where: short stacking energy: -66.912 Base-Backbone interact. energy: -1.248 local terms energy: -85.234576 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -191.431686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.431686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.121967 (E_RNA) where: Base-Base interactions energy: -114.745 where: short stacking energy: -51.839 Base-Backbone interact. energy: -0.657 local terms energy: -76.719693 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.690 (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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -166.471844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.471844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.488706 (E_RNA) where: Base-Base interactions energy: -102.696 where: short stacking energy: -49.287 Base-Backbone interact. energy: 2.141 local terms energy: -65.933762 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -10.236 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -13.735 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -157.263345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.263345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.263345 (E_RNA) where: Base-Base interactions energy: -98.152 where: short stacking energy: -39.266 Base-Backbone interact. energy: -0.153 local terms energy: -58.958592 where: bonds (distance) C4'-P energy: -5.868 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -8.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -153.853511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.853511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.855862 (E_RNA) where: Base-Base interactions energy: -89.817 where: short stacking energy: -34.274 Base-Backbone interact. energy: 0.950 local terms energy: -64.989143 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -142.170905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.170905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.231949 (E_RNA) where: Base-Base interactions energy: -82.095 where: short stacking energy: -36.845 Base-Backbone interact. energy: -0.727 local terms energy: -59.409572 where: bonds (distance) C4'-P energy: -7.990 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -10.714 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -255.010654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.010654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.082529 (E_RNA) where: Base-Base interactions energy: -172.843 where: short stacking energy: -76.602 Base-Backbone interact. energy: -0.001 local terms energy: -82.237999 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -252.808077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.808077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.808077 (E_RNA) where: Base-Base interactions energy: -167.230 where: short stacking energy: -74.347 Base-Backbone interact. energy: 0.465 local terms energy: -86.043444 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -244.164893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.164893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.184918 (E_RNA) where: Base-Base interactions energy: -158.879 where: short stacking energy: -68.405 Base-Backbone interact. energy: -0.321 local terms energy: -84.985288 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -240.539922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.539922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.543903 (E_RNA) where: Base-Base interactions energy: -160.635 where: short stacking energy: -66.424 Base-Backbone interact. energy: -0.021 local terms energy: -79.888474 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -18.310 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -240.848337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.848337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.852949 (E_RNA) where: Base-Base interactions energy: -167.637 where: short stacking energy: -81.436 Base-Backbone interact. energy: -0.104 local terms energy: -73.112127 where: bonds (distance) C4'-P energy: -9.091 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -188.158594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.158594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.158594 (E_RNA) where: Base-Base interactions energy: -115.552 where: short stacking energy: -51.883 Base-Backbone interact. energy: -0.378 local terms energy: -72.228571 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -11.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -161.701213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.701213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.701213 (E_RNA) where: Base-Base interactions energy: -97.950 where: short stacking energy: -49.725 Base-Backbone interact. energy: -0.087 local terms energy: -63.663956 where: bonds (distance) C4'-P energy: -10.199 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -16.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -157.806261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.806261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.875791 (E_RNA) where: Base-Base interactions energy: -95.568 where: short stacking energy: -43.293 Base-Backbone interact. energy: -0.806 local terms energy: -61.502376 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -9.062 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -135.240951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.240951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.263985 (E_RNA) where: Base-Base interactions energy: -89.467 where: short stacking energy: -42.945 Base-Backbone interact. energy: 0.061 local terms energy: -45.857903 where: bonds (distance) C4'-P energy: -7.595 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -2.843 tors. eta vs tors. theta energy: -8.140 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -127.056130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.056130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.441078 (E_RNA) where: Base-Base interactions energy: -74.724 where: short stacking energy: -39.821 Base-Backbone interact. energy: 1.039 local terms energy: -53.755759 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -8.094 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: 349 Temperature: 0.900000 Total energy: -261.386918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.386918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.386918 (E_RNA) where: Base-Base interactions energy: -169.937 where: short stacking energy: -74.157 Base-Backbone interact. energy: -0.667 local terms energy: -90.782578 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -249.237012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.237012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.241573 (E_RNA) where: Base-Base interactions energy: -165.652 where: short stacking energy: -72.052 Base-Backbone interact. energy: -0.005 local terms energy: -83.585190 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -247.143137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.143137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.164808 (E_RNA) where: Base-Base interactions energy: -162.388 where: short stacking energy: -75.115 Base-Backbone interact. energy: -0.161 local terms energy: -84.615643 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -242.404166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.404166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.412201 (E_RNA) where: Base-Base interactions energy: -161.012 where: short stacking energy: -68.950 Base-Backbone interact. energy: -0.001 local terms energy: -81.398616 where: bonds (distance) C4'-P energy: -10.830 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -21.153 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -234.895221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.895221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.910489 (E_RNA) where: Base-Base interactions energy: -161.082 where: short stacking energy: -65.394 Base-Backbone interact. energy: -0.003 local terms energy: -73.825569 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -193.704494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.704494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.704494 (E_RNA) where: Base-Base interactions energy: -120.160 where: short stacking energy: -49.868 Base-Backbone interact. energy: -0.012 local terms energy: -73.532555 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -170.594877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.594877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.594877 (E_RNA) where: Base-Base interactions energy: -104.810 where: short stacking energy: -49.824 Base-Backbone interact. energy: -0.160 local terms energy: -65.624760 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -9.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -151.226101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.226101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.226101 (E_RNA) where: Base-Base interactions energy: -95.002 where: short stacking energy: -40.401 Base-Backbone interact. energy: -0.080 local terms energy: -56.143965 where: bonds (distance) C4'-P energy: -8.970 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -5.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -153.965126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.965126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.064984 (E_RNA) where: Base-Base interactions energy: -96.132 where: short stacking energy: -37.356 Base-Backbone interact. energy: -0.227 local terms energy: -57.705869 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -3.554 tors. eta vs tors. theta energy: -6.136 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: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -126.881327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.881327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.016458 (E_RNA) where: Base-Base interactions energy: -71.289 where: short stacking energy: -35.614 Base-Backbone interact. energy: -0.323 local terms energy: -55.403869 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -1.574 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -261.636064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.636064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.636064 (E_RNA) where: Base-Base interactions energy: -171.568 where: short stacking energy: -77.784 Base-Backbone interact. energy: 0.375 local terms energy: -90.443002 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -252.398566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.398566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.451533 (E_RNA) where: Base-Base interactions energy: -171.913 where: short stacking energy: -75.755 Base-Backbone interact. energy: -0.024 local terms energy: -80.514494 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -247.849396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.849396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.904707 (E_RNA) where: Base-Base interactions energy: -164.355 where: short stacking energy: -72.884 Base-Backbone interact. energy: -0.007 local terms energy: -83.542731 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -245.645714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.645714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.645714 (E_RNA) where: Base-Base interactions energy: -162.918 where: short stacking energy: -67.319 Base-Backbone interact. energy: -0.788 local terms energy: -81.939912 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -237.113509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.113509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.133806 (E_RNA) where: Base-Base interactions energy: -159.572 where: short stacking energy: -63.562 Base-Backbone interact. energy: 1.155 local terms energy: -78.717273 where: bonds (distance) C4'-P energy: -11.044 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -207.567319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.567319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.567319 (E_RNA) where: Base-Base interactions energy: -136.711 where: short stacking energy: -56.821 Base-Backbone interact. energy: -0.226 local terms energy: -70.630867 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -189.229794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.229794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.238087 (E_RNA) where: Base-Base interactions energy: -124.509 where: short stacking energy: -59.380 Base-Backbone interact. energy: -0.013 local terms energy: -64.715724 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -19.216 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -142.804746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.804746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.062587 (E_RNA) where: Base-Base interactions energy: -77.808 where: short stacking energy: -40.175 Base-Backbone interact. energy: 1.991 local terms energy: -67.246218 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -10.525 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -151.089770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.089770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.089770 (E_RNA) where: Base-Base interactions energy: -92.480 where: short stacking energy: -38.262 Base-Backbone interact. energy: -0.228 local terms energy: -58.381667 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -10.676 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -122.739783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.739783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.127322 (E_RNA) where: Base-Base interactions energy: -66.369 where: short stacking energy: -40.865 Base-Backbone interact. energy: 0.085 local terms energy: -56.843401 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -7.247 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -263.358917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.358917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.366658 (E_RNA) where: Base-Base interactions energy: -171.640 where: short stacking energy: -81.954 Base-Backbone interact. energy: -0.003 local terms energy: -91.723547 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -25.882 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: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -248.970843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.970843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.976916 (E_RNA) where: Base-Base interactions energy: -163.814 where: short stacking energy: -71.815 Base-Backbone interact. energy: -0.036 local terms energy: -85.126161 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -250.645656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.645656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.696757 (E_RNA) where: Base-Base interactions energy: -167.701 where: short stacking energy: -73.915 Base-Backbone interact. energy: -0.002 local terms energy: -82.994140 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -244.945255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.945255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.945255 (E_RNA) where: Base-Base interactions energy: -159.905 where: short stacking energy: -73.669 Base-Backbone interact. energy: -0.141 local terms energy: -84.899335 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -21.117 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -236.541464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.541464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.589102 (E_RNA) where: Base-Base interactions energy: -157.486 where: short stacking energy: -69.326 Base-Backbone interact. energy: -0.342 local terms energy: -78.761174 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -182.001526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.001526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.199835 (E_RNA) where: Base-Base interactions energy: -118.796 where: short stacking energy: -42.470 Base-Backbone interact. energy: 0.500 local terms energy: -63.903807 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -195.972678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.972678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.972678 (E_RNA) where: Base-Base interactions energy: -133.872 where: short stacking energy: -60.928 Base-Backbone interact. energy: -0.055 local terms energy: -62.044850 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -9.983 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -140.920028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.920028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.960115 (E_RNA) where: Base-Base interactions energy: -76.667 where: short stacking energy: -30.724 Base-Backbone interact. energy: -0.271 local terms energy: -64.021360 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -126.091373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.091373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.172776 (E_RNA) where: Base-Base interactions energy: -67.301 where: short stacking energy: -30.138 Base-Backbone interact. energy: -0.426 local terms energy: -58.445520 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -0.600 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -118.189942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.189942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.572699 (E_RNA) where: Base-Base interactions energy: -62.067 where: short stacking energy: -27.989 Base-Backbone interact. energy: -0.196 local terms energy: -56.309868 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: -5.894 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: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -258.596757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.596757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.596757 (E_RNA) where: Base-Base interactions energy: -173.337 where: short stacking energy: -83.144 Base-Backbone interact. energy: -0.361 local terms energy: -84.898727 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -252.140271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.140271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.259182 (E_RNA) where: Base-Base interactions energy: -168.631 where: short stacking energy: -74.740 Base-Backbone interact. energy: -0.021 local terms energy: -83.607288 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -252.546301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.546301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.546301 (E_RNA) where: Base-Base interactions energy: -172.051 where: short stacking energy: -68.014 Base-Backbone interact. energy: -0.009 local terms energy: -80.486007 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -247.717142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.717142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.717142 (E_RNA) where: Base-Base interactions energy: -159.434 where: short stacking energy: -66.399 Base-Backbone interact. energy: -0.020 local terms energy: -88.262725 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -229.726622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.726622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.726622 (E_RNA) where: Base-Base interactions energy: -147.868 where: short stacking energy: -70.158 Base-Backbone interact. energy: -0.961 local terms energy: -80.897168 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -192.166082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.166082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.196248 (E_RNA) where: Base-Base interactions energy: -126.994 where: short stacking energy: -46.915 Base-Backbone interact. energy: 0.373 local terms energy: -65.575988 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -12.678 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -176.005297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.005297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.959508 (E_RNA) where: Base-Base interactions energy: -108.394 where: short stacking energy: -53.004 Base-Backbone interact. energy: -0.173 local terms energy: -68.392038 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -13.837 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: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -139.408147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.408147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.457500 (E_RNA) where: Base-Base interactions energy: -82.118 where: short stacking energy: -39.744 Base-Backbone interact. energy: -0.027 local terms energy: -57.312463 where: bonds (distance) C4'-P energy: -6.266 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -112.687757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.687757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.872093 (E_RNA) where: Base-Base interactions energy: -57.639 where: short stacking energy: -34.836 Base-Backbone interact. energy: 0.534 local terms energy: -55.767199 where: bonds (distance) C4'-P energy: -9.020 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -142.485017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.485017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.485017 (E_RNA) where: Base-Base interactions energy: -84.867 where: short stacking energy: -39.885 Base-Backbone interact. energy: -0.109 local terms energy: -57.508594 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -253.165186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.165186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.233694 (E_RNA) where: Base-Base interactions energy: -168.580 where: short stacking energy: -73.521 Base-Backbone interact. energy: -0.014 local terms energy: -84.639640 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -249.237576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.237576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.268928 (E_RNA) where: Base-Base interactions energy: -170.001 where: short stacking energy: -72.611 Base-Backbone interact. energy: -0.163 local terms energy: -79.105348 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -246.570588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.570588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.608086 (E_RNA) where: Base-Base interactions energy: -164.109 where: short stacking energy: -76.510 Base-Backbone interact. energy: -0.248 local terms energy: -82.250936 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -246.791882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.791882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.791882 (E_RNA) where: Base-Base interactions energy: -169.528 where: short stacking energy: -72.054 Base-Backbone interact. energy: -0.636 local terms energy: -76.627426 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -235.175404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.175404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.258492 (E_RNA) where: Base-Base interactions energy: -154.653 where: short stacking energy: -66.431 Base-Backbone interact. energy: -0.004 local terms energy: -80.601442 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -178.593158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.593158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.623959 (E_RNA) where: Base-Base interactions energy: -113.264 where: short stacking energy: -51.746 Base-Backbone interact. energy: -0.516 local terms energy: -64.844107 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -161.859058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.859058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.905943 (E_RNA) where: Base-Base interactions energy: -107.819 where: short stacking energy: -41.814 Base-Backbone interact. energy: -0.113 local terms energy: -53.974332 where: bonds (distance) C4'-P energy: -9.235 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -6.163 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -10.806 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -135.874389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.874389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.999860 (E_RNA) where: Base-Base interactions energy: -79.904 where: short stacking energy: -32.136 Base-Backbone interact. energy: 0.151 local terms energy: -56.246909 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -115.442341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.442341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.546404 (E_RNA) where: Base-Base interactions energy: -61.891 where: short stacking energy: -32.082 Base-Backbone interact. energy: 2.864 local terms energy: -56.519656 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -11.247 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -2.398 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -133.825520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.825520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.871256 (E_RNA) where: Base-Base interactions energy: -78.651 where: short stacking energy: -42.764 Base-Backbone interact. energy: -0.337 local terms energy: -54.883260 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -5.343 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -251.209243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.209243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.209243 (E_RNA) where: Base-Base interactions energy: -158.351 where: short stacking energy: -72.463 Base-Backbone interact. energy: -0.496 local terms energy: -92.362874 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -251.851383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.851383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.919840 (E_RNA) where: Base-Base interactions energy: -168.410 where: short stacking energy: -70.986 Base-Backbone interact. energy: -0.787 local terms energy: -82.723135 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -250.079974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.079974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.079974 (E_RNA) where: Base-Base interactions energy: -168.437 where: short stacking energy: -77.098 Base-Backbone interact. energy: -0.296 local terms energy: -81.347235 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -242.977449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.977449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.984842 (E_RNA) where: Base-Base interactions energy: -175.791 where: short stacking energy: -75.246 Base-Backbone interact. energy: -0.056 local terms energy: -67.137989 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -9.176 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -232.017999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.017999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.017999 (E_RNA) where: Base-Base interactions energy: -156.280 where: short stacking energy: -68.833 Base-Backbone interact. energy: -0.124 local terms energy: -75.613820 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -152.608143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.608143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.871634 (E_RNA) where: Base-Base interactions energy: -85.188 where: short stacking energy: -44.532 Base-Backbone interact. energy: -0.052 local terms energy: -67.632163 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -15.282 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: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -138.142141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.142141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.144259 (E_RNA) where: Base-Base interactions energy: -73.492 where: short stacking energy: -31.422 Base-Backbone interact. energy: 0.120 local terms energy: -64.771668 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -2.055 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -146.426265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.426265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.585966 (E_RNA) where: Base-Base interactions energy: -83.864 where: short stacking energy: -45.961 Base-Backbone interact. energy: 1.842 local terms energy: -64.564594 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -5.120 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -137.569165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.569165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.667162 (E_RNA) where: Base-Base interactions energy: -76.086 where: short stacking energy: -34.513 Base-Backbone interact. energy: -0.053 local terms energy: -61.527861 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -138.672325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.672325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.989020 (E_RNA) where: Base-Base interactions energy: -76.463 where: short stacking energy: -39.966 Base-Backbone interact. energy: 1.059 local terms energy: -63.584915 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -9.674 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: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -254.459952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.459952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.459952 (E_RNA) where: Base-Base interactions energy: -165.966 where: short stacking energy: -74.786 Base-Backbone interact. energy: -0.016 local terms energy: -88.477787 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -252.719812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.719812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.849120 (E_RNA) where: Base-Base interactions energy: -164.805 where: short stacking energy: -73.298 Base-Backbone interact. energy: -0.365 local terms energy: -87.679031 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -249.894791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.894791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.916106 (E_RNA) where: Base-Base interactions energy: -175.017 where: short stacking energy: -79.243 Base-Backbone interact. energy: 1.813 local terms energy: -76.711706 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -246.751655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.751655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.751655 (E_RNA) where: Base-Base interactions energy: -166.292 where: short stacking energy: -73.655 Base-Backbone interact. energy: -0.038 local terms energy: -80.421564 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -243.926695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.926695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.962702 (E_RNA) where: Base-Base interactions energy: -161.955 where: short stacking energy: -71.718 Base-Backbone interact. energy: -0.004 local terms energy: -82.003956 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -149.528466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.528466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.528466 (E_RNA) where: Base-Base interactions energy: -87.836 where: short stacking energy: -45.554 Base-Backbone interact. energy: -0.234 local terms energy: -61.458177 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -148.820361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.820361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.898659 (E_RNA) where: Base-Base interactions energy: -80.954 where: short stacking energy: -40.562 Base-Backbone interact. energy: -0.379 local terms energy: -67.565496 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -10.684 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -142.989984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.989984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.025274 (E_RNA) where: Base-Base interactions energy: -85.975 where: short stacking energy: -46.037 Base-Backbone interact. energy: -0.265 local terms energy: -56.786020 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -146.778335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.778335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.883611 (E_RNA) where: Base-Base interactions energy: -91.933 where: short stacking energy: -47.703 Base-Backbone interact. energy: -0.137 local terms energy: -54.813361 where: bonds (distance) C4'-P energy: -8.618 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -10.325 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -130.099281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.099281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.131985 (E_RNA) where: Base-Base interactions energy: -69.772 where: short stacking energy: -39.117 Base-Backbone interact. energy: -1.016 local terms energy: -59.343820 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -254.169182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.169182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.169182 (E_RNA) where: Base-Base interactions energy: -169.426 where: short stacking energy: -71.060 Base-Backbone interact. energy: -0.024 local terms energy: -84.719608 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -261.606415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.606415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.632815 (E_RNA) where: Base-Base interactions energy: -176.469 where: short stacking energy: -78.341 Base-Backbone interact. energy: 2.249 local terms energy: -87.413012 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -244.533380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.533380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.639711 (E_RNA) where: Base-Base interactions energy: -164.273 where: short stacking energy: -69.320 Base-Backbone interact. energy: -0.000 local terms energy: -80.365800 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -245.685598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.685598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.755821 (E_RNA) where: Base-Base interactions energy: -171.044 where: short stacking energy: -81.181 Base-Backbone interact. energy: -0.155 local terms energy: -74.556461 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -244.281812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.281812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.281812 (E_RNA) where: Base-Base interactions energy: -161.335 where: short stacking energy: -69.367 Base-Backbone interact. energy: -0.001 local terms energy: -82.945739 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -159.996674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.996674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.998530 (E_RNA) where: Base-Base interactions energy: -94.094 where: short stacking energy: -52.122 Base-Backbone interact. energy: -0.686 local terms energy: -65.218814 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -155.902709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.902709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.021863 (E_RNA) where: Base-Base interactions energy: -94.397 where: short stacking energy: -42.078 Base-Backbone interact. energy: -0.787 local terms energy: -60.837201 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -9.287 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -161.585313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.585313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.643555 (E_RNA) where: Base-Base interactions energy: -100.995 where: short stacking energy: -40.716 Base-Backbone interact. energy: -0.877 local terms energy: -59.771644 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -7.678 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -134.605576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.605576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.605576 (E_RNA) where: Base-Base interactions energy: -75.074 where: short stacking energy: -34.491 Base-Backbone interact. energy: -0.790 local terms energy: -58.741738 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -4.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -147.243266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.243266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.318990 (E_RNA) where: Base-Base interactions energy: -78.360 where: short stacking energy: -37.949 Base-Backbone interact. energy: 1.083 local terms energy: -70.042592 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -248.366898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.366898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.366898 (E_RNA) where: Base-Base interactions energy: -162.536 where: short stacking energy: -75.530 Base-Backbone interact. energy: -0.282 local terms energy: -85.549505 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -253.486503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.486503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.583588 (E_RNA) where: Base-Base interactions energy: -171.897 where: short stacking energy: -78.629 Base-Backbone interact. energy: -0.013 local terms energy: -81.672996 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -21.985 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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -254.586275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.586275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.611027 (E_RNA) where: Base-Base interactions energy: -172.001 where: short stacking energy: -76.623 Base-Backbone interact. energy: 0.110 local terms energy: -82.720790 where: bonds (distance) C4'-P energy: -9.901 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -246.035059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.035059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.035059 (E_RNA) where: Base-Base interactions energy: -159.036 where: short stacking energy: -72.710 Base-Backbone interact. energy: -0.000 local terms energy: -86.998819 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -235.350037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.350037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.350037 (E_RNA) where: Base-Base interactions energy: -155.703 where: short stacking energy: -67.525 Base-Backbone interact. energy: -0.742 local terms energy: -78.905157 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -153.275420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.275420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.325215 (E_RNA) where: Base-Base interactions energy: -88.731 where: short stacking energy: -42.338 Base-Backbone interact. energy: -0.244 local terms energy: -64.350794 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -159.160028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.160028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.246652 (E_RNA) where: Base-Base interactions energy: -87.295 where: short stacking energy: -42.659 Base-Backbone interact. energy: -0.379 local terms energy: -71.572921 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -8.096 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -161.366250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.366250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.420097 (E_RNA) where: Base-Base interactions energy: -99.448 where: short stacking energy: -40.217 Base-Backbone interact. energy: -0.069 local terms energy: -61.903524 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -173.995137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.995137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.009276 (E_RNA) where: Base-Base interactions energy: -102.473 where: short stacking energy: -49.407 Base-Backbone interact. energy: -0.014 local terms energy: -71.522844 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -9.561 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -137.464060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.464060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.522893 (E_RNA) where: Base-Base interactions energy: -76.118 where: short stacking energy: -31.034 Base-Backbone interact. energy: -0.106 local terms energy: -61.298965 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -1.504 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -248.034664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.034664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.034664 (E_RNA) where: Base-Base interactions energy: -165.908 where: short stacking energy: -73.413 Base-Backbone interact. energy: -0.026 local terms energy: -82.100892 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -255.839642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.839642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.011981 (E_RNA) where: Base-Base interactions energy: -170.695 where: short stacking energy: -79.245 Base-Backbone interact. energy: -0.000 local terms energy: -85.316715 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -24.321 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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -249.838972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.838972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.866589 (E_RNA) where: Base-Base interactions energy: -163.817 where: short stacking energy: -74.455 Base-Backbone interact. energy: -0.622 local terms energy: -85.427312 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -235.169514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.169514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.169514 (E_RNA) where: Base-Base interactions energy: -161.508 where: short stacking energy: -68.174 Base-Backbone interact. energy: -0.504 local terms energy: -73.158151 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -226.406068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.406068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.406068 (E_RNA) where: Base-Base interactions energy: -146.330 where: short stacking energy: -52.702 Base-Backbone interact. energy: -0.233 local terms energy: -79.842951 where: bonds (distance) C4'-P energy: -11.103 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -168.205339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.205339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.205339 (E_RNA) where: Base-Base interactions energy: -105.886 where: short stacking energy: -64.102 Base-Backbone interact. energy: -0.040 local terms energy: -62.279462 where: bonds (distance) C4'-P energy: -7.327 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -17.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -153.399807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.399807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.587345 (E_RNA) where: Base-Base interactions energy: -96.173 where: short stacking energy: -39.446 Base-Backbone interact. energy: -0.033 local terms energy: -57.381242 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -7.709 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -144.200295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.200295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.288623 (E_RNA) where: Base-Base interactions energy: -77.571 where: short stacking energy: -47.176 Base-Backbone interact. energy: -0.503 local terms energy: -66.214586 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -13.745 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -139.588010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.588010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.588010 (E_RNA) where: Base-Base interactions energy: -80.036 where: short stacking energy: -38.134 Base-Backbone interact. energy: -0.236 local terms energy: -59.315331 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -10.263 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -10.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -136.529918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.529918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.710678 (E_RNA) where: Base-Base interactions energy: -89.680 where: short stacking energy: -43.859 Base-Backbone interact. energy: 1.031 local terms energy: -48.061178 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -257.535761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.535761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.535761 (E_RNA) where: Base-Base interactions energy: -174.624 where: short stacking energy: -80.680 Base-Backbone interact. energy: -0.372 local terms energy: -82.540051 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -257.445959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.445959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.445959 (E_RNA) where: Base-Base interactions energy: -170.373 where: short stacking energy: -71.695 Base-Backbone interact. energy: 0.308 local terms energy: -87.381201 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -246.324952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.324952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.346122 (E_RNA) where: Base-Base interactions energy: -159.288 where: short stacking energy: -68.746 Base-Backbone interact. energy: -0.087 local terms energy: -86.971684 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -233.927659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.927659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.969815 (E_RNA) where: Base-Base interactions energy: -156.712 where: short stacking energy: -69.059 Base-Backbone interact. energy: -0.003 local terms energy: -77.254701 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -250.016375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.016375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.016375 (E_RNA) where: Base-Base interactions energy: -166.824 where: short stacking energy: -72.569 Base-Backbone interact. energy: -0.069 local terms energy: -83.123538 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -186.909951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.909951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.925798 (E_RNA) where: Base-Base interactions energy: -117.694 where: short stacking energy: -54.193 Base-Backbone interact. energy: 1.586 local terms energy: -70.817919 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -153.304480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.304480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.447401 (E_RNA) where: Base-Base interactions energy: -90.814 where: short stacking energy: -50.443 Base-Backbone interact. energy: -0.063 local terms energy: -62.570981 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -9.410 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -157.448759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.448759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.475974 (E_RNA) where: Base-Base interactions energy: -91.234 where: short stacking energy: -53.708 Base-Backbone interact. energy: -0.064 local terms energy: -66.177438 where: bonds (distance) C4'-P energy: -9.293 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -138.017078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.017078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.071771 (E_RNA) where: Base-Base interactions energy: -87.047 where: short stacking energy: -40.664 Base-Backbone interact. energy: -0.885 local terms energy: -50.139951 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -5.590 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -135.760111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.760111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.934728 (E_RNA) where: Base-Base interactions energy: -86.764 where: short stacking energy: -38.067 Base-Backbone interact. energy: -0.553 local terms energy: -48.617906 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -2.773 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -250.525025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.525025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.635530 (E_RNA) where: Base-Base interactions energy: -163.555 where: short stacking energy: -77.764 Base-Backbone interact. energy: -0.000 local terms energy: -87.080731 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -252.171220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.171220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.171220 (E_RNA) where: Base-Base interactions energy: -164.540 where: short stacking energy: -77.685 Base-Backbone interact. energy: -0.005 local terms energy: -87.626365 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -246.672682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.672682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.717346 (E_RNA) where: Base-Base interactions energy: -163.698 where: short stacking energy: -69.619 Base-Backbone interact. energy: -0.589 local terms energy: -82.430359 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -246.629922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.629922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.677152 (E_RNA) where: Base-Base interactions energy: -157.998 where: short stacking energy: -69.855 Base-Backbone interact. energy: -0.000 local terms energy: -88.679238 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -238.504580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.504580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.548355 (E_RNA) where: Base-Base interactions energy: -157.112 where: short stacking energy: -63.846 Base-Backbone interact. energy: -0.050 local terms energy: -81.386597 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -179.188920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.188920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.301548 (E_RNA) where: Base-Base interactions energy: -108.393 where: short stacking energy: -47.563 Base-Backbone interact. energy: -0.025 local terms energy: -70.883173 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -15.351 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: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -166.211556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.211556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.220064 (E_RNA) where: Base-Base interactions energy: -101.338 where: short stacking energy: -49.995 Base-Backbone interact. energy: -0.013 local terms energy: -64.869020 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -0.382 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -154.093408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.093408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.213990 (E_RNA) where: Base-Base interactions energy: -92.223 where: short stacking energy: -45.038 Base-Backbone interact. energy: -0.172 local terms energy: -61.818402 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -9.858 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -122.325630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.325630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.496549 (E_RNA) where: Base-Base interactions energy: -68.780 where: short stacking energy: -39.362 Base-Backbone interact. energy: -0.155 local terms energy: -53.561444 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -9.318 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -4.725 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -108.704537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.704537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.907784 (E_RNA) where: Base-Base interactions energy: -55.634 where: short stacking energy: -30.190 Base-Backbone interact. energy: -0.101 local terms energy: -53.173098 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: 0.667 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -248.394077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.394077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.394077 (E_RNA) where: Base-Base interactions energy: -163.532 where: short stacking energy: -64.134 Base-Backbone interact. energy: -0.035 local terms energy: -84.826858 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -249.572003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.572003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.572003 (E_RNA) where: Base-Base interactions energy: -163.623 where: short stacking energy: -70.206 Base-Backbone interact. energy: -0.104 local terms energy: -85.845827 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -244.697314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.697314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.716151 (E_RNA) where: Base-Base interactions energy: -162.228 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.329 local terms energy: -82.159333 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -241.998858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.998858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.998858 (E_RNA) where: Base-Base interactions energy: -156.783 where: short stacking energy: -70.162 Base-Backbone interact. energy: -0.112 local terms energy: -85.103248 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -233.530462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.530462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.530462 (E_RNA) where: Base-Base interactions energy: -157.146 where: short stacking energy: -68.046 Base-Backbone interact. energy: -0.160 local terms energy: -76.224630 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -168.365325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.365325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.376420 (E_RNA) where: Base-Base interactions energy: -100.193 where: short stacking energy: -49.445 Base-Backbone interact. energy: -0.120 local terms energy: -68.064116 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -10.886 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -156.052564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.052564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.102068 (E_RNA) where: Base-Base interactions energy: -90.239 where: short stacking energy: -38.159 Base-Backbone interact. energy: -0.216 local terms energy: -65.646724 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -155.376571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.376571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.399147 (E_RNA) where: Base-Base interactions energy: -92.710 where: short stacking energy: -45.878 Base-Backbone interact. energy: -0.607 local terms energy: -62.081881 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -3.443 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -134.898171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.898171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.918464 (E_RNA) where: Base-Base interactions energy: -78.604 where: short stacking energy: -41.447 Base-Backbone interact. energy: -1.119 local terms energy: -55.195190 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -151.600447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.600447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.606296 (E_RNA) where: Base-Base interactions energy: -92.652 where: short stacking energy: -45.828 Base-Backbone interact. energy: -0.310 local terms energy: -58.644652 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -10.358 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -256.762216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.762216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.762216 (E_RNA) where: Base-Base interactions energy: -171.406 where: short stacking energy: -75.162 Base-Backbone interact. energy: 0.797 local terms energy: -86.153017 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -247.766509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.766509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.785100 (E_RNA) where: Base-Base interactions energy: -163.502 where: short stacking energy: -73.562 Base-Backbone interact. energy: -0.002 local terms energy: -84.281451 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -245.227479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.227479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.227479 (E_RNA) where: Base-Base interactions energy: -167.859 where: short stacking energy: -68.812 Base-Backbone interact. energy: -0.416 local terms energy: -76.952783 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -247.371004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.371004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.532003 (E_RNA) where: Base-Base interactions energy: -162.230 where: short stacking energy: -72.075 Base-Backbone interact. energy: -0.043 local terms energy: -85.259243 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -234.105990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.105990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.206823 (E_RNA) where: Base-Base interactions energy: -163.865 where: short stacking energy: -72.714 Base-Backbone interact. energy: -0.720 local terms energy: -69.621811 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -159.166173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.166173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.232256 (E_RNA) where: Base-Base interactions energy: -88.320 where: short stacking energy: -41.470 Base-Backbone interact. energy: -0.188 local terms energy: -70.724380 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -9.262 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -160.599158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.599158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.705214 (E_RNA) where: Base-Base interactions energy: -94.955 where: short stacking energy: -38.940 Base-Backbone interact. energy: 0.014 local terms energy: -65.763449 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -8.184 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -154.952526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.952526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.466909 (E_RNA) where: Base-Base interactions energy: -84.068 where: short stacking energy: -39.705 Base-Backbone interact. energy: -0.466 local terms energy: -70.933142 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -14.246 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: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -151.918088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.918088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.169159 (E_RNA) where: Base-Base interactions energy: -81.249 where: short stacking energy: -38.518 Base-Backbone interact. energy: -0.802 local terms energy: -70.117713 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -12.210 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -138.818311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.818311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.869880 (E_RNA) where: Base-Base interactions energy: -85.076 where: short stacking energy: -38.937 Base-Backbone interact. energy: -0.256 local terms energy: -53.537655 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -8.465 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -256.982523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.982523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.982523 (E_RNA) where: Base-Base interactions energy: -169.942 where: short stacking energy: -74.168 Base-Backbone interact. energy: -0.241 local terms energy: -86.799525 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -248.974098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.974098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.107715 (E_RNA) where: Base-Base interactions energy: -164.855 where: short stacking energy: -73.151 Base-Backbone interact. energy: -0.297 local terms energy: -83.955137 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -250.990919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.990919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.080554 (E_RNA) where: Base-Base interactions energy: -162.744 where: short stacking energy: -73.452 Base-Backbone interact. energy: -0.058 local terms energy: -88.278650 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -246.635613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.635613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.849263 (E_RNA) where: Base-Base interactions energy: -161.262 where: short stacking energy: -68.388 Base-Backbone interact. energy: 0.007 local terms energy: -85.594938 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -239.201660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.201660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.254305 (E_RNA) where: Base-Base interactions energy: -159.328 where: short stacking energy: -70.003 Base-Backbone interact. energy: -0.580 local terms energy: -79.346268 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -184.483457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.483457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.542418 (E_RNA) where: Base-Base interactions energy: -112.397 where: short stacking energy: -47.134 Base-Backbone interact. energy: -0.087 local terms energy: -72.058668 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -12.607 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -164.681090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.681090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.756266 (E_RNA) where: Base-Base interactions energy: -102.755 where: short stacking energy: -41.799 Base-Backbone interact. energy: -0.287 local terms energy: -61.714361 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -10.667 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -12.286 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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -153.411051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.411051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.466901 (E_RNA) where: Base-Base interactions energy: -93.983 where: short stacking energy: -42.415 Base-Backbone interact. energy: -0.222 local terms energy: -59.261078 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -9.528 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -137.106806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.106806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.106806 (E_RNA) where: Base-Base interactions energy: -80.707 where: short stacking energy: -38.615 Base-Backbone interact. energy: 0.197 local terms energy: -56.597110 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -144.535392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.535392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.700172 (E_RNA) where: Base-Base interactions energy: -87.764 where: short stacking energy: -37.879 Base-Backbone interact. energy: -0.273 local terms energy: -56.663614 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -13.211 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -254.914935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.914935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.914935 (E_RNA) where: Base-Base interactions energy: -172.491 where: short stacking energy: -75.930 Base-Backbone interact. energy: -0.025 local terms energy: -82.399679 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -252.731672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.731672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.758782 (E_RNA) where: Base-Base interactions energy: -167.546 where: short stacking energy: -80.264 Base-Backbone interact. energy: -0.008 local terms energy: -85.204699 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -252.000103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.000103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.000103 (E_RNA) where: Base-Base interactions energy: -162.838 where: short stacking energy: -71.990 Base-Backbone interact. energy: -0.007 local terms energy: -89.154719 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -235.892097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.892097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.934081 (E_RNA) where: Base-Base interactions energy: -155.000 where: short stacking energy: -64.818 Base-Backbone interact. energy: -0.256 local terms energy: -80.678004 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -233.185463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.185463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.185463 (E_RNA) where: Base-Base interactions energy: -160.567 where: short stacking energy: -69.969 Base-Backbone interact. energy: -0.794 local terms energy: -71.824490 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -157.208983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.208983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.295160 (E_RNA) where: Base-Base interactions energy: -86.505 where: short stacking energy: -39.487 Base-Backbone interact. energy: 0.249 local terms energy: -71.039982 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -8.837 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -158.288147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.288147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.310244 (E_RNA) where: Base-Base interactions energy: -99.592 where: short stacking energy: -52.419 Base-Backbone interact. energy: 0.533 local terms energy: -59.251367 where: bonds (distance) C4'-P energy: -7.501 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -168.181133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.181133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.230201 (E_RNA) where: Base-Base interactions energy: -96.816 where: short stacking energy: -48.779 Base-Backbone interact. energy: -0.077 local terms energy: -71.337201 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -11.745 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -131.659076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.659076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.747517 (E_RNA) where: Base-Base interactions energy: -65.644 where: short stacking energy: -34.787 Base-Backbone interact. energy: -1.029 local terms energy: -65.073776 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -137.053487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.053487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.402763 (E_RNA) where: Base-Base interactions energy: -76.395 where: short stacking energy: -39.415 Base-Backbone interact. energy: -0.204 local terms energy: -60.803144 where: bonds (distance) C4'-P energy: -9.061 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -13.347 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -253.933317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.933317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.952447 (E_RNA) where: Base-Base interactions energy: -166.165 where: short stacking energy: -75.868 Base-Backbone interact. energy: -0.652 local terms energy: -87.135373 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -252.338647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.338647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.338647 (E_RNA) where: Base-Base interactions energy: -171.005 where: short stacking energy: -70.418 Base-Backbone interact. energy: -0.076 local terms energy: -81.258152 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -243.916613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.916613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.949311 (E_RNA) where: Base-Base interactions energy: -158.644 where: short stacking energy: -71.159 Base-Backbone interact. energy: -0.007 local terms energy: -85.298321 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -242.287984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.287984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.287984 (E_RNA) where: Base-Base interactions energy: -158.539 where: short stacking energy: -64.040 Base-Backbone interact. energy: -0.185 local terms energy: -83.564314 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -228.066229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.066229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.074135 (E_RNA) where: Base-Base interactions energy: -152.043 where: short stacking energy: -66.184 Base-Backbone interact. energy: -0.082 local terms energy: -75.949532 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -19.805 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -161.475446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.475446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.541137 (E_RNA) where: Base-Base interactions energy: -96.438 where: short stacking energy: -47.636 Base-Backbone interact. energy: -0.920 local terms energy: -64.183957 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -148.661271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.661271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.661271 (E_RNA) where: Base-Base interactions energy: -90.494 where: short stacking energy: -42.122 Base-Backbone interact. energy: 0.691 local terms energy: -58.858879 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -10.273 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -7.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -156.938556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.938556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.938556 (E_RNA) where: Base-Base interactions energy: -98.474 where: short stacking energy: -46.182 Base-Backbone interact. energy: -0.059 local terms energy: -58.405989 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -138.393333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.393333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.530227 (E_RNA) where: Base-Base interactions energy: -74.468 where: short stacking energy: -39.020 Base-Backbone interact. energy: -0.236 local terms energy: -63.826030 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -148.767347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.767347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.790962 (E_RNA) where: Base-Base interactions energy: -94.036 where: short stacking energy: -44.845 Base-Backbone interact. energy: -0.028 local terms energy: -54.726703 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -6.467 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -9.523 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -256.273966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.273966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.273966 (E_RNA) where: Base-Base interactions energy: -173.507 where: short stacking energy: -78.616 Base-Backbone interact. energy: -0.019 local terms energy: -82.747895 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -250.475995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.475995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.475995 (E_RNA) where: Base-Base interactions energy: -164.754 where: short stacking energy: -67.525 Base-Backbone interact. energy: -0.016 local terms energy: -85.705831 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -245.790654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.790654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.790845 (E_RNA) where: Base-Base interactions energy: -163.327 where: short stacking energy: -76.035 Base-Backbone interact. energy: -0.085 local terms energy: -82.377914 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -250.442468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.442468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.489392 (E_RNA) where: Base-Base interactions energy: -162.210 where: short stacking energy: -72.275 Base-Backbone interact. energy: -0.288 local terms energy: -87.991678 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -184.260723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.260723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.277143 (E_RNA) where: Base-Base interactions energy: -120.492 where: short stacking energy: -51.382 Base-Backbone interact. energy: -0.268 local terms energy: -63.517392 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -12.223 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -10.867 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -155.567770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.567770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.567770 (E_RNA) where: Base-Base interactions energy: -92.763 where: short stacking energy: -41.943 Base-Backbone interact. energy: -0.214 local terms energy: -62.590543 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -12.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -162.331400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.331400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.341174 (E_RNA) where: Base-Base interactions energy: -99.678 where: short stacking energy: -44.307 Base-Backbone interact. energy: -0.122 local terms energy: -62.541211 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -13.323 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -135.335666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.335666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.408812 (E_RNA) where: Base-Base interactions energy: -73.477 where: short stacking energy: -37.685 Base-Backbone interact. energy: -0.136 local terms energy: -61.796105 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -133.473161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.473161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.530752 (E_RNA) where: Base-Base interactions energy: -76.720 where: short stacking energy: -46.451 Base-Backbone interact. energy: -0.094 local terms energy: -56.716632 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -134.449396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.449396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.546760 (E_RNA) where: Base-Base interactions energy: -78.409 where: short stacking energy: -39.759 Base-Backbone interact. energy: -0.163 local terms energy: -55.974847 where: bonds (distance) C4'-P energy: -10.532 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -252.583757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.583757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.599450 (E_RNA) where: Base-Base interactions energy: -164.344 where: short stacking energy: -78.966 Base-Backbone interact. energy: -0.824 local terms energy: -87.431933 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -258.945503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.945503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.954435 (E_RNA) where: Base-Base interactions energy: -171.979 where: short stacking energy: -76.076 Base-Backbone interact. energy: -0.000 local terms energy: -86.974687 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -247.976896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.976896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.991381 (E_RNA) where: Base-Base interactions energy: -165.716 where: short stacking energy: -72.785 Base-Backbone interact. energy: -0.098 local terms energy: -82.177483 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -184.461022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.461022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.494422 (E_RNA) where: Base-Base interactions energy: -117.710 where: short stacking energy: -54.465 Base-Backbone interact. energy: -0.016 local terms energy: -66.768782 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -12.741 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -242.957081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.957081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.026195 (E_RNA) where: Base-Base interactions energy: -165.697 where: short stacking energy: -74.661 Base-Backbone interact. energy: -0.006 local terms energy: -77.322713 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -186.509157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.509157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.509157 (E_RNA) where: Base-Base interactions energy: -120.398 where: short stacking energy: -53.348 Base-Backbone interact. energy: -1.071 local terms energy: -65.039813 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -175.334001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.334001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.372134 (E_RNA) where: Base-Base interactions energy: -105.914 where: short stacking energy: -54.561 Base-Backbone interact. energy: -0.014 local terms energy: -69.444586 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -14.575 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -149.013541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.013541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.248881 (E_RNA) where: Base-Base interactions energy: -83.306 where: short stacking energy: -43.954 Base-Backbone interact. energy: -0.113 local terms energy: -65.830532 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -148.883986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.883986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.077763 (E_RNA) where: Base-Base interactions energy: -84.203 where: short stacking energy: -33.764 Base-Backbone interact. energy: -0.132 local terms energy: -64.743029 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -132.593271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.593271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.689147 (E_RNA) where: Base-Base interactions energy: -74.181 where: short stacking energy: -35.998 Base-Backbone interact. energy: 0.851 local terms energy: -59.359737 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -11.190 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -257.594508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.594508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.626129 (E_RNA) where: Base-Base interactions energy: -168.337 where: short stacking energy: -80.889 Base-Backbone interact. energy: -0.315 local terms energy: -88.974205 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -252.706883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.706883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.706883 (E_RNA) where: Base-Base interactions energy: -160.671 where: short stacking energy: -75.102 Base-Backbone interact. energy: -0.139 local terms energy: -91.896209 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -251.510526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.510526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.513913 (E_RNA) where: Base-Base interactions energy: -169.084 where: short stacking energy: -75.487 Base-Backbone interact. energy: 0.184 local terms energy: -82.613269 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -235.062559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.062559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.213419 (E_RNA) where: Base-Base interactions energy: -157.392 where: short stacking energy: -64.562 Base-Backbone interact. energy: -0.003 local terms energy: -77.818579 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -240.099469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.099469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.207918 (E_RNA) where: Base-Base interactions energy: -158.960 where: short stacking energy: -74.482 Base-Backbone interact. energy: -0.045 local terms energy: -81.202504 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -160.553918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.553918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.553918 (E_RNA) where: Base-Base interactions energy: -102.353 where: short stacking energy: -43.581 Base-Backbone interact. energy: -0.586 local terms energy: -57.614942 where: bonds (distance) C4'-P energy: -10.354 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -141.769415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.769415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.245107 (E_RNA) where: Base-Base interactions energy: -78.198 where: short stacking energy: -36.807 Base-Backbone interact. energy: 0.634 local terms energy: -64.681817 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -8.549 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: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -165.907900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.907900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.003917 (E_RNA) where: Base-Base interactions energy: -103.799 where: short stacking energy: -52.697 Base-Backbone interact. energy: -0.296 local terms energy: -61.908823 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -10.594 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -147.989728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.989728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.044693 (E_RNA) where: Base-Base interactions energy: -92.159 where: short stacking energy: -47.816 Base-Backbone interact. energy: -0.369 local terms energy: -55.517055 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -156.377906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.377906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.418096 (E_RNA) where: Base-Base interactions energy: -93.471 where: short stacking energy: -35.499 Base-Backbone interact. energy: -0.108 local terms energy: -62.839622 where: bonds (distance) C4'-P energy: -10.262 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -258.389875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.389875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.515141 (E_RNA) where: Base-Base interactions energy: -177.651 where: short stacking energy: -80.108 Base-Backbone interact. energy: -0.001 local terms energy: -80.862747 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -257.297224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.297224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.405032 (E_RNA) where: Base-Base interactions energy: -168.681 where: short stacking energy: -76.586 Base-Backbone interact. energy: -0.217 local terms energy: -88.507001 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -251.587505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.587505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.587505 (E_RNA) where: Base-Base interactions energy: -171.798 where: short stacking energy: -76.880 Base-Backbone interact. energy: -0.001 local terms energy: -79.788517 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -246.732612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.732612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.732612 (E_RNA) where: Base-Base interactions energy: -162.406 where: short stacking energy: -71.394 Base-Backbone interact. energy: -0.329 local terms energy: -83.997083 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -23.745 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -234.317637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.317637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.317637 (E_RNA) where: Base-Base interactions energy: -158.846 where: short stacking energy: -72.255 Base-Backbone interact. energy: -0.399 local terms energy: -75.073138 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -175.717537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.717537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.764326 (E_RNA) where: Base-Base interactions energy: -107.652 where: short stacking energy: -47.580 Base-Backbone interact. energy: -0.112 local terms energy: -68.000409 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -154.304856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.304856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.450899 (E_RNA) where: Base-Base interactions energy: -90.440 where: short stacking energy: -49.986 Base-Backbone interact. energy: -0.348 local terms energy: -63.662401 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -12.889 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -153.639081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.639081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.639081 (E_RNA) where: Base-Base interactions energy: -104.714 where: short stacking energy: -46.719 Base-Backbone interact. energy: 1.137 local terms energy: -50.061734 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -3.147 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -157.077937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.077937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.413065 (E_RNA) where: Base-Base interactions energy: -99.396 where: short stacking energy: -39.843 Base-Backbone interact. energy: -0.201 local terms energy: -57.815704 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -8.270 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -141.281401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.281401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.285087 (E_RNA) where: Base-Base interactions energy: -80.638 where: short stacking energy: -35.214 Base-Backbone interact. energy: -1.132 local terms energy: -59.514760 where: bonds (distance) C4'-P energy: -9.182 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -262.129990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.129990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.170167 (E_RNA) where: Base-Base interactions energy: -166.468 where: short stacking energy: -73.229 Base-Backbone interact. energy: -0.087 local terms energy: -95.614785 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -252.581369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.581369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.601540 (E_RNA) where: Base-Base interactions energy: -167.957 where: short stacking energy: -73.458 Base-Backbone interact. energy: -0.003 local terms energy: -84.641423 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -247.655822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.655822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.690246 (E_RNA) where: Base-Base interactions energy: -164.824 where: short stacking energy: -76.429 Base-Backbone interact. energy: -0.001 local terms energy: -82.864780 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -238.772654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.772654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.782083 (E_RNA) where: Base-Base interactions energy: -160.585 where: short stacking energy: -65.965 Base-Backbone interact. energy: -0.115 local terms energy: -78.081791 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -241.703391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.703391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.703391 (E_RNA) where: Base-Base interactions energy: -163.237 where: short stacking energy: -75.616 Base-Backbone interact. energy: -0.823 local terms energy: -77.643552 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -8.652 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -157.474825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.474825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.742911 (E_RNA) where: Base-Base interactions energy: -95.432 where: short stacking energy: -58.146 Base-Backbone interact. energy: -0.251 local terms energy: -62.059539 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -10.011 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -8.725 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -169.703492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.703492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.719483 (E_RNA) where: Base-Base interactions energy: -102.099 where: short stacking energy: -53.828 Base-Backbone interact. energy: -0.111 local terms energy: -67.509576 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -9.383 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -151.761218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.761218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.889382 (E_RNA) where: Base-Base interactions energy: -87.537 where: short stacking energy: -39.585 Base-Backbone interact. energy: -0.036 local terms energy: -64.316631 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -10.393 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -134.596796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.596796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.636881 (E_RNA) where: Base-Base interactions energy: -82.357 where: short stacking energy: -37.822 Base-Backbone interact. energy: -0.085 local terms energy: -52.194864 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -11.426 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -141.099873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.099873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.239966 (E_RNA) where: Base-Base interactions energy: -82.723 where: short stacking energy: -41.942 Base-Backbone interact. energy: -1.440 local terms energy: -57.076990 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -255.230635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.230635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.230635 (E_RNA) where: Base-Base interactions energy: -165.123 where: short stacking energy: -72.033 Base-Backbone interact. energy: -0.019 local terms energy: -90.089101 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -248.970327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.970327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.970327 (E_RNA) where: Base-Base interactions energy: -166.892 where: short stacking energy: -76.559 Base-Backbone interact. energy: -0.014 local terms energy: -82.064305 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -24.045 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -249.019446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.019446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.112233 (E_RNA) where: Base-Base interactions energy: -162.017 where: short stacking energy: -70.400 Base-Backbone interact. energy: -0.052 local terms energy: -87.043339 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -244.054750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.054750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.054750 (E_RNA) where: Base-Base interactions energy: -164.338 where: short stacking energy: -67.443 Base-Backbone interact. energy: -0.115 local terms energy: -79.602044 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -235.930176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.930176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.011940 (E_RNA) where: Base-Base interactions energy: -159.180 where: short stacking energy: -68.626 Base-Backbone interact. energy: 0.506 local terms energy: -77.338333 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -166.564507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.564507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.564507 (E_RNA) where: Base-Base interactions energy: -98.501 where: short stacking energy: -42.826 Base-Backbone interact. energy: -0.880 local terms energy: -67.183507 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -11.117 Dist. restrs. and SS energy: 0.000 (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: 371 Temperature: 1.200000 Total energy: -131.491052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.491052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.702643 (E_RNA) where: Base-Base interactions energy: -71.329 where: short stacking energy: -38.369 Base-Backbone interact. energy: -0.380 local terms energy: -59.994021 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -4.873 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: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -151.316517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.316517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.316517 (E_RNA) where: Base-Base interactions energy: -89.479 where: short stacking energy: -37.696 Base-Backbone interact. energy: -0.222 local terms energy: -61.615826 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -5.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -138.821168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.821168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.835483 (E_RNA) where: Base-Base interactions energy: -77.628 where: short stacking energy: -29.776 Base-Backbone interact. energy: 1.379 local terms energy: -62.586648 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -4.626 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -139.098208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.098208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.397629 (E_RNA) where: Base-Base interactions energy: -82.548 where: short stacking energy: -40.657 Base-Backbone interact. energy: 0.917 local terms energy: -57.766659 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -258.290604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.290604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.332770 (E_RNA) where: Base-Base interactions energy: -168.018 where: short stacking energy: -75.513 Base-Backbone interact. energy: -0.006 local terms energy: -90.308510 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -256.079789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.079789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.079789 (E_RNA) where: Base-Base interactions energy: -168.272 where: short stacking energy: -70.631 Base-Backbone interact. energy: -1.076 local terms energy: -86.732140 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -244.958283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.958283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.958283 (E_RNA) where: Base-Base interactions energy: -163.877 where: short stacking energy: -69.959 Base-Backbone interact. energy: -0.004 local terms energy: -81.076752 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -243.784451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.784451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.845386 (E_RNA) where: Base-Base interactions energy: -163.900 where: short stacking energy: -74.287 Base-Backbone interact. energy: 0.643 local terms energy: -80.588008 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -236.579516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.579516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.579516 (E_RNA) where: Base-Base interactions energy: -159.200 where: short stacking energy: -66.593 Base-Backbone interact. energy: -0.059 local terms energy: -77.321034 where: bonds (distance) C4'-P energy: -9.152 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -174.405113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.405113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.447019 (E_RNA) where: Base-Base interactions energy: -106.456 where: short stacking energy: -41.354 Base-Backbone interact. energy: 0.260 local terms energy: -68.251237 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -10.291 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -224.651519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.651519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.651519 (E_RNA) where: Base-Base interactions energy: -152.540 where: short stacking energy: -69.014 Base-Backbone interact. energy: -0.037 local terms energy: -72.074261 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -147.464392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.464392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.580938 (E_RNA) where: Base-Base interactions energy: -85.265 where: short stacking energy: -39.591 Base-Backbone interact. energy: -0.004 local terms energy: -62.312125 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -123.343532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.343532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.469720 (E_RNA) where: Base-Base interactions energy: -57.618 where: short stacking energy: -33.194 Base-Backbone interact. energy: 0.086 local terms energy: -65.937293 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -139.212368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.212368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.283729 (E_RNA) where: Base-Base interactions energy: -75.904 where: short stacking energy: -37.838 Base-Backbone interact. energy: -0.559 local terms energy: -62.820527 where: bonds (distance) C4'-P energy: -9.707 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -9.755 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -256.453655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.453655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.453655 (E_RNA) where: Base-Base interactions energy: -171.862 where: short stacking energy: -73.184 Base-Backbone interact. energy: -0.002 local terms energy: -84.590063 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -254.777143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.777143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.800815 (E_RNA) where: Base-Base interactions energy: -169.287 where: short stacking energy: -77.952 Base-Backbone interact. energy: -0.272 local terms energy: -85.241645 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -245.735068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.735068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.735068 (E_RNA) where: Base-Base interactions energy: -167.484 where: short stacking energy: -74.806 Base-Backbone interact. energy: -0.001 local terms energy: -78.250087 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -245.765952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.765952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.789540 (E_RNA) where: Base-Base interactions energy: -161.833 where: short stacking energy: -71.410 Base-Backbone interact. energy: -0.280 local terms energy: -83.676713 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -200.892441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.892441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.897428 (E_RNA) where: Base-Base interactions energy: -122.243 where: short stacking energy: -50.701 Base-Backbone interact. energy: -0.560 local terms energy: -78.095244 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -234.855611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.855611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.002487 (E_RNA) where: Base-Base interactions energy: -148.873 where: short stacking energy: -63.119 Base-Backbone interact. energy: -0.157 local terms energy: -85.971644 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -177.061624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.061624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.061624 (E_RNA) where: Base-Base interactions energy: -107.669 where: short stacking energy: -41.697 Base-Backbone interact. energy: -0.333 local terms energy: -69.059494 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -132.305772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.305772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.385172 (E_RNA) where: Base-Base interactions energy: -65.782 where: short stacking energy: -40.587 Base-Backbone interact. energy: -0.248 local terms energy: -66.355461 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -138.336977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.336977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.357553 (E_RNA) where: Base-Base interactions energy: -87.675 where: short stacking energy: -39.447 Base-Backbone interact. energy: -0.064 local terms energy: -50.618722 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -10.926 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -1.570 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -131.591260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.591260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.612225 (E_RNA) where: Base-Base interactions energy: -72.258 where: short stacking energy: -39.520 Base-Backbone interact. energy: -0.328 local terms energy: -59.026600 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -2.317 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -259.125154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.125154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.207614 (E_RNA) where: Base-Base interactions energy: -172.793 where: short stacking energy: -73.773 Base-Backbone interact. energy: -0.106 local terms energy: -86.309024 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -253.453987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.453987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.453987 (E_RNA) where: Base-Base interactions energy: -167.810 where: short stacking energy: -74.348 Base-Backbone interact. energy: -0.012 local terms energy: -85.631215 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -253.106149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.106149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.145980 (E_RNA) where: Base-Base interactions energy: -172.457 where: short stacking energy: -80.408 Base-Backbone interact. energy: -0.002 local terms energy: -80.686988 where: bonds (distance) C4'-P energy: -9.832 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -241.895450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.895450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.965574 (E_RNA) where: Base-Base interactions energy: -168.482 where: short stacking energy: -78.407 Base-Backbone interact. energy: -0.050 local terms energy: -73.433883 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -0.915 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -244.927346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.927346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.927346 (E_RNA) where: Base-Base interactions energy: -159.743 where: short stacking energy: -69.061 Base-Backbone interact. energy: -0.007 local terms energy: -85.177705 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -166.855406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.855406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.858167 (E_RNA) where: Base-Base interactions energy: -98.562 where: short stacking energy: -42.710 Base-Backbone interact. energy: -0.271 local terms energy: -68.025231 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -168.697478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.697478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.059037 (E_RNA) where: Base-Base interactions energy: -106.383 where: short stacking energy: -50.800 Base-Backbone interact. energy: -0.021 local terms energy: -62.654625 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -11.324 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -167.627211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.627211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.753180 (E_RNA) where: Base-Base interactions energy: -106.309 where: short stacking energy: -48.932 Base-Backbone interact. energy: -0.011 local terms energy: -61.432603 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: -8.922 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -138.457049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.457049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.501358 (E_RNA) where: Base-Base interactions energy: -84.632 where: short stacking energy: -40.383 Base-Backbone interact. energy: -1.168 local terms energy: -52.701744 where: bonds (distance) C4'-P energy: -7.119 bonds (distance) P-C4' energy: -10.712 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -10.238 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -144.007971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.007971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.398286 (E_RNA) where: Base-Base interactions energy: -84.588 where: short stacking energy: -46.064 Base-Backbone interact. energy: 0.067 local terms energy: -59.876838 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -259.884006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.884006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.887865 (E_RNA) where: Base-Base interactions energy: -175.395 where: short stacking energy: -70.978 Base-Backbone interact. energy: -0.306 local terms energy: -84.186908 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -251.151501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.151501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.195842 (E_RNA) where: Base-Base interactions energy: -164.381 where: short stacking energy: -74.836 Base-Backbone interact. energy: -0.017 local terms energy: -86.797762 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -257.526799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.526799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.526799 (E_RNA) where: Base-Base interactions energy: -178.692 where: short stacking energy: -78.875 Base-Backbone interact. energy: -0.616 local terms energy: -78.219528 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -244.780680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.780680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.780680 (E_RNA) where: Base-Base interactions energy: -162.241 where: short stacking energy: -71.916 Base-Backbone interact. energy: -0.400 local terms energy: -82.139445 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -234.407319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.407319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.493456 (E_RNA) where: Base-Base interactions energy: -159.192 where: short stacking energy: -64.925 Base-Backbone interact. energy: -0.055 local terms energy: -75.246624 where: bonds (distance) C4'-P energy: -10.908 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -184.291553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.291553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.291553 (E_RNA) where: Base-Base interactions energy: -111.163 where: short stacking energy: -53.886 Base-Backbone interact. energy: -0.191 local terms energy: -72.936777 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -153.121744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.121744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.121744 (E_RNA) where: Base-Base interactions energy: -86.935 where: short stacking energy: -42.547 Base-Backbone interact. energy: -0.148 local terms energy: -66.038770 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -149.755936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.755936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.063618 (E_RNA) where: Base-Base interactions energy: -86.276 where: short stacking energy: -42.792 Base-Backbone interact. energy: -0.539 local terms energy: -63.248756 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -8.965 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -139.882206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.882206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.396240 (E_RNA) where: Base-Base interactions energy: -78.063 where: short stacking energy: -35.842 Base-Backbone interact. energy: -0.199 local terms energy: -62.134047 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -3.773 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: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -118.260727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.260727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.345639 (E_RNA) where: Base-Base interactions energy: -74.388 where: short stacking energy: -29.418 Base-Backbone interact. energy: -0.011 local terms energy: -43.946879 where: bonds (distance) C4'-P energy: -5.969 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: 0.393 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -253.702019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.702019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.738207 (E_RNA) where: Base-Base interactions energy: -169.565 where: short stacking energy: -76.652 Base-Backbone interact. energy: -0.101 local terms energy: -84.073045 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -253.763539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.763539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.781767 (E_RNA) where: Base-Base interactions energy: -169.386 where: short stacking energy: -76.239 Base-Backbone interact. energy: -0.253 local terms energy: -84.143472 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -248.919480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.919480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.920695 (E_RNA) where: Base-Base interactions energy: -163.567 where: short stacking energy: -73.634 Base-Backbone interact. energy: -1.891 local terms energy: -83.463032 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -242.100355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.100355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.100355 (E_RNA) where: Base-Base interactions energy: -158.815 where: short stacking energy: -67.144 Base-Backbone interact. energy: -0.027 local terms energy: -83.258459 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -22.091 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -246.031732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.031732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.031732 (E_RNA) where: Base-Base interactions energy: -158.209 where: short stacking energy: -64.109 Base-Backbone interact. energy: -0.001 local terms energy: -87.821963 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -190.564106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.564106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.621295 (E_RNA) where: Base-Base interactions energy: -119.783 where: short stacking energy: -50.536 Base-Backbone interact. energy: -0.044 local terms energy: -70.793923 where: bonds (distance) C4'-P energy: -9.989 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -141.383000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.383000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.400123 (E_RNA) where: Base-Base interactions energy: -85.814 where: short stacking energy: -34.354 Base-Backbone interact. energy: -0.152 local terms energy: -55.434440 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -159.755730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.755730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.781137 (E_RNA) where: Base-Base interactions energy: -103.073 where: short stacking energy: -39.813 Base-Backbone interact. energy: 0.144 local terms energy: -56.851897 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -8.380 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -122.903974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.903974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.903974 (E_RNA) where: Base-Base interactions energy: -67.095 where: short stacking energy: -33.394 Base-Backbone interact. energy: -0.359 local terms energy: -55.450049 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -1.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -138.131480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.131480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.209261 (E_RNA) where: Base-Base interactions energy: -81.171 where: short stacking energy: -44.602 Base-Backbone interact. energy: -0.070 local terms energy: -56.967941 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -11.120 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -257.642754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.642754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.773715 (E_RNA) where: Base-Base interactions energy: -168.993 where: short stacking energy: -74.603 Base-Backbone interact. energy: -0.014 local terms energy: -88.767095 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -254.614807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.614807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.624258 (E_RNA) where: Base-Base interactions energy: -165.519 where: short stacking energy: -72.531 Base-Backbone interact. energy: -0.016 local terms energy: -89.089211 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -26.770 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -251.097252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.097252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.097252 (E_RNA) where: Base-Base interactions energy: -163.860 where: short stacking energy: -67.622 Base-Backbone interact. energy: -0.606 local terms energy: -86.631748 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -248.294212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.294212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.294212 (E_RNA) where: Base-Base interactions energy: -165.323 where: short stacking energy: -68.429 Base-Backbone interact. energy: -0.618 local terms energy: -82.353694 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -232.204776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.204776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.307466 (E_RNA) where: Base-Base interactions energy: -151.039 where: short stacking energy: -71.842 Base-Backbone interact. energy: 0.408 local terms energy: -81.676823 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -157.182037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.182037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.544322 (E_RNA) where: Base-Base interactions energy: -86.655 where: short stacking energy: -45.768 Base-Backbone interact. energy: -0.062 local terms energy: -70.827487 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -10.359 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -161.939764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.939764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.117565 (E_RNA) where: Base-Base interactions energy: -101.494 where: short stacking energy: -47.950 Base-Backbone interact. energy: 0.975 local terms energy: -61.598743 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -11.850 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: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -152.788947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.788947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.027932 (E_RNA) where: Base-Base interactions energy: -95.828 where: short stacking energy: -44.793 Base-Backbone interact. energy: -0.736 local terms energy: -56.464439 where: bonds (distance) C4'-P energy: -9.363 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -10.670 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: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -120.524675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.524675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.538153 (E_RNA) where: Base-Base interactions energy: -63.919 where: short stacking energy: -26.742 Base-Backbone interact. energy: -0.830 local terms energy: -55.788782 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -10.955 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -7.638 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -130.574587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.574587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.614958 (E_RNA) where: Base-Base interactions energy: -72.312 where: short stacking energy: -41.283 Base-Backbone interact. energy: 0.886 local terms energy: -59.188374 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -258.612013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.612013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.612013 (E_RNA) where: Base-Base interactions energy: -169.746 where: short stacking energy: -77.934 Base-Backbone interact. energy: -0.750 local terms energy: -88.116144 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -246.120800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.120800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.129052 (E_RNA) where: Base-Base interactions energy: -162.661 where: short stacking energy: -67.011 Base-Backbone interact. energy: -0.736 local terms energy: -82.731683 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -257.968220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.968220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.968220 (E_RNA) where: Base-Base interactions energy: -170.097 where: short stacking energy: -77.719 Base-Backbone interact. energy: -0.280 local terms energy: -87.591325 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -250.669174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.669174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.669174 (E_RNA) where: Base-Base interactions energy: -165.987 where: short stacking energy: -70.826 Base-Backbone interact. energy: -0.001 local terms energy: -84.681156 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -181.641445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.641445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.641445 (E_RNA) where: Base-Base interactions energy: -115.591 where: short stacking energy: -60.958 Base-Backbone interact. energy: -0.009 local terms energy: -66.041963 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -12.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -235.805504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.805504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.805504 (E_RNA) where: Base-Base interactions energy: -158.077 where: short stacking energy: -67.389 Base-Backbone interact. energy: -0.004 local terms energy: -77.724703 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -166.176407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.176407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.317144 (E_RNA) where: Base-Base interactions energy: -100.408 where: short stacking energy: -46.201 Base-Backbone interact. energy: -0.316 local terms energy: -65.592440 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -12.436 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -161.407867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.407867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.516120 (E_RNA) where: Base-Base interactions energy: -100.122 where: short stacking energy: -44.798 Base-Backbone interact. energy: -0.287 local terms energy: -61.107530 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -12.200 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -140.634971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.634971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.751222 (E_RNA) where: Base-Base interactions energy: -82.570 where: short stacking energy: -41.907 Base-Backbone interact. energy: -0.166 local terms energy: -58.015398 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -118.374793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.374793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.428034 (E_RNA) where: Base-Base interactions energy: -63.930 where: short stacking energy: -34.398 Base-Backbone interact. energy: -0.197 local terms energy: -54.300569 where: bonds (distance) C4'-P energy: -5.774 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -259.286883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.286883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.368752 (E_RNA) where: Base-Base interactions energy: -170.593 where: short stacking energy: -78.016 Base-Backbone interact. energy: -0.248 local terms energy: -88.527684 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -249.441525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.441525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.441525 (E_RNA) where: Base-Base interactions energy: -165.198 where: short stacking energy: -78.009 Base-Backbone interact. energy: -0.002 local terms energy: -84.241728 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -253.842272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.842272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.842272 (E_RNA) where: Base-Base interactions energy: -174.018 where: short stacking energy: -74.346 Base-Backbone interact. energy: -0.005 local terms energy: -79.819711 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -245.186524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.186524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.191315 (E_RNA) where: Base-Base interactions energy: -166.245 where: short stacking energy: -70.379 Base-Backbone interact. energy: -0.530 local terms energy: -78.415922 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -168.783194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.783194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.783194 (E_RNA) where: Base-Base interactions energy: -96.571 where: short stacking energy: -41.664 Base-Backbone interact. energy: -0.254 local terms energy: -71.958722 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -179.297878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.297878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.533149 (E_RNA) where: Base-Base interactions energy: -116.598 where: short stacking energy: -54.638 Base-Backbone interact. energy: -0.028 local terms energy: -62.907062 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -8.406 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -224.887889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.887889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.046984 (E_RNA) where: Base-Base interactions energy: -144.466 where: short stacking energy: -64.834 Base-Backbone interact. energy: -0.002 local terms energy: -80.579306 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -142.209004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.209004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.373432 (E_RNA) where: Base-Base interactions energy: -86.403 where: short stacking energy: -44.849 Base-Backbone interact. energy: -0.649 local terms energy: -55.321313 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -151.972703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.972703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.007336 (E_RNA) where: Base-Base interactions energy: -104.515 where: short stacking energy: -47.242 Base-Backbone interact. energy: -0.548 local terms energy: -46.944319 where: bonds (distance) C4'-P energy: -9.894 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -128.317336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.317336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.446603 (E_RNA) where: Base-Base interactions energy: -82.754 where: short stacking energy: -38.279 Base-Backbone interact. energy: -0.246 local terms energy: -45.446659 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -8.135 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -258.475323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.475323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.564635 (E_RNA) where: Base-Base interactions energy: -169.452 where: short stacking energy: -77.885 Base-Backbone interact. energy: -0.020 local terms energy: -89.092202 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -252.689895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.689895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.689895 (E_RNA) where: Base-Base interactions energy: -167.220 where: short stacking energy: -68.657 Base-Backbone interact. energy: -0.417 local terms energy: -85.053114 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -252.437185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.437185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.478238 (E_RNA) where: Base-Base interactions energy: -165.676 where: short stacking energy: -77.313 Base-Backbone interact. energy: -0.238 local terms energy: -86.563583 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -246.226157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.226157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.226157 (E_RNA) where: Base-Base interactions energy: -161.189 where: short stacking energy: -73.212 Base-Backbone interact. energy: -0.592 local terms energy: -84.445291 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -192.317178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.317178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.337375 (E_RNA) where: Base-Base interactions energy: -122.893 where: short stacking energy: -56.596 Base-Backbone interact. energy: -0.187 local terms energy: -69.258351 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -151.108300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.108300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.250819 (E_RNA) where: Base-Base interactions energy: -87.364 where: short stacking energy: -42.136 Base-Backbone interact. energy: -0.332 local terms energy: -63.554074 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -10.009 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -230.850518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.850518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.897781 (E_RNA) where: Base-Base interactions energy: -153.000 where: short stacking energy: -67.994 Base-Backbone interact. energy: -0.186 local terms energy: -77.711107 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -144.969943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.969943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.969943 (E_RNA) where: Base-Base interactions energy: -88.786 where: short stacking energy: -44.102 Base-Backbone interact. energy: 0.202 local terms energy: -56.386180 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -155.995343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.995343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.253046 (E_RNA) where: Base-Base interactions energy: -90.207 where: short stacking energy: -41.574 Base-Backbone interact. energy: -0.539 local terms energy: -65.506954 where: bonds (distance) C4'-P energy: -10.259 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -142.270242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.270242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.294516 (E_RNA) where: Base-Base interactions energy: -79.944 where: short stacking energy: -34.767 Base-Backbone interact. energy: -0.327 local terms energy: -62.022918 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -259.164707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.164707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.191581 (E_RNA) where: Base-Base interactions energy: -169.644 where: short stacking energy: -78.116 Base-Backbone interact. energy: -0.001 local terms energy: -89.547058 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -249.414115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.414115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.457166 (E_RNA) where: Base-Base interactions energy: -167.972 where: short stacking energy: -68.622 Base-Backbone interact. energy: -0.053 local terms energy: -81.431710 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -244.873971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.873971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.873971 (E_RNA) where: Base-Base interactions energy: -172.025 where: short stacking energy: -71.783 Base-Backbone interact. energy: -0.037 local terms energy: -72.812464 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -251.165788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.165788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.201135 (E_RNA) where: Base-Base interactions energy: -167.780 where: short stacking energy: -74.882 Base-Backbone interact. energy: -0.239 local terms energy: -83.181970 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -229.902162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.902162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.923348 (E_RNA) where: Base-Base interactions energy: -151.649 where: short stacking energy: -66.632 Base-Backbone interact. energy: -0.128 local terms energy: -78.146295 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -216.220742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.220742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.255302 (E_RNA) where: Base-Base interactions energy: -143.908 where: short stacking energy: -68.079 Base-Backbone interact. energy: -0.316 local terms energy: -72.030950 where: bonds (distance) C4'-P energy: -9.015 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -147.859476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.859476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.859476 (E_RNA) where: Base-Base interactions energy: -82.687 where: short stacking energy: -39.271 Base-Backbone interact. energy: -0.120 local terms energy: -65.052077 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -12.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -149.530050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.530050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.536247 (E_RNA) where: Base-Base interactions energy: -85.381 where: short stacking energy: -48.658 Base-Backbone interact. energy: -0.702 local terms energy: -63.453615 where: bonds (distance) C4'-P energy: -8.623 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -12.624 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -150.148739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.148739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.226119 (E_RNA) where: Base-Base interactions energy: -100.540 where: short stacking energy: -39.231 Base-Backbone interact. energy: 1.484 local terms energy: -51.170024 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -0.916 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -119.242835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.242835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.506988 (E_RNA) where: Base-Base interactions energy: -67.771 where: short stacking energy: -35.955 Base-Backbone interact. energy: 0.300 local terms energy: -52.035978 where: bonds (distance) C4'-P energy: -8.461 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -252.602152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.602152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.602152 (E_RNA) where: Base-Base interactions energy: -167.846 where: short stacking energy: -75.204 Base-Backbone interact. energy: -0.320 local terms energy: -84.436876 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -250.929813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.929813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.929813 (E_RNA) where: Base-Base interactions energy: -164.940 where: short stacking energy: -68.989 Base-Backbone interact. energy: -0.104 local terms energy: -85.886438 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -243.316603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.316603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.326054 (E_RNA) where: Base-Base interactions energy: -161.751 where: short stacking energy: -64.978 Base-Backbone interact. energy: -0.653 local terms energy: -80.921681 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -242.897933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.897933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.908834 (E_RNA) where: Base-Base interactions energy: -158.364 where: short stacking energy: -72.655 Base-Backbone interact. energy: -0.004 local terms energy: -84.540975 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -230.878627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.878627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.920292 (E_RNA) where: Base-Base interactions energy: -153.868 where: short stacking energy: -71.184 Base-Backbone interact. energy: -0.107 local terms energy: -76.944745 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -219.727565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.727565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.739277 (E_RNA) where: Base-Base interactions energy: -147.249 where: short stacking energy: -59.525 Base-Backbone interact. energy: -0.274 local terms energy: -72.216104 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -164.445209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.445209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.478283 (E_RNA) where: Base-Base interactions energy: -95.051 where: short stacking energy: -39.264 Base-Backbone interact. energy: -0.303 local terms energy: -69.124314 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -12.183 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -150.431298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.431298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.639743 (E_RNA) where: Base-Base interactions energy: -88.516 where: short stacking energy: -33.680 Base-Backbone interact. energy: -0.062 local terms energy: -62.061691 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -4.011 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -136.213870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.213870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.320522 (E_RNA) where: Base-Base interactions energy: -78.162 where: short stacking energy: -43.508 Base-Backbone interact. energy: -0.244 local terms energy: -57.915346 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -11.032 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -130.171109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.171109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.176860 (E_RNA) where: Base-Base interactions energy: -80.958 where: short stacking energy: -32.441 Base-Backbone interact. energy: 0.253 local terms energy: -49.471870 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -11.411 flat angles P-C4'-P energy: -4.042 tors. eta vs tors. theta energy: -2.982 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -254.404400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.404400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.404400 (E_RNA) where: Base-Base interactions energy: -171.402 where: short stacking energy: -78.545 Base-Backbone interact. energy: -0.000 local terms energy: -83.002426 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -256.522347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.522347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.731057 (E_RNA) where: Base-Base interactions energy: -169.103 where: short stacking energy: -80.150 Base-Backbone interact. energy: -0.004 local terms energy: -87.624123 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -247.081954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.081954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.110525 (E_RNA) where: Base-Base interactions energy: -168.257 where: short stacking energy: -67.280 Base-Backbone interact. energy: -0.246 local terms energy: -78.608121 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -245.517827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.517827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.517827 (E_RNA) where: Base-Base interactions energy: -157.520 where: short stacking energy: -69.111 Base-Backbone interact. energy: -0.001 local terms energy: -87.996810 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -237.223492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.223492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.223492 (E_RNA) where: Base-Base interactions energy: -157.196 where: short stacking energy: -70.017 Base-Backbone interact. energy: -0.512 local terms energy: -79.515258 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -232.214597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.214597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.214597 (E_RNA) where: Base-Base interactions energy: -154.233 where: short stacking energy: -63.722 Base-Backbone interact. energy: -0.194 local terms energy: -77.787387 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -154.834855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.834855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.838788 (E_RNA) where: Base-Base interactions energy: -94.333 where: short stacking energy: -48.404 Base-Backbone interact. energy: 1.105 local terms energy: -61.611642 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -6.933 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -142.539974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.539974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.539974 (E_RNA) where: Base-Base interactions energy: -84.512 where: short stacking energy: -38.299 Base-Backbone interact. energy: -0.274 local terms energy: -57.754357 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -0.994 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -143.373681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.373681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.493640 (E_RNA) where: Base-Base interactions energy: -94.610 where: short stacking energy: -32.850 Base-Backbone interact. energy: -0.298 local terms energy: -48.584940 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -4.476 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -6.105 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -129.117948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.117948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.211412 (E_RNA) where: Base-Base interactions energy: -69.857 where: short stacking energy: -35.959 Base-Backbone interact. energy: 0.189 local terms energy: -59.544072 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -10.989 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -258.524484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.524484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.527738 (E_RNA) where: Base-Base interactions energy: -170.248 where: short stacking energy: -81.450 Base-Backbone interact. energy: -0.139 local terms energy: -88.141722 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -253.878898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.878898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.878898 (E_RNA) where: Base-Base interactions energy: -168.319 where: short stacking energy: -77.188 Base-Backbone interact. energy: -0.046 local terms energy: -85.514274 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -246.866149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.866149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.882772 (E_RNA) where: Base-Base interactions energy: -164.604 where: short stacking energy: -73.500 Base-Backbone interact. energy: -0.049 local terms energy: -82.229592 where: bonds (distance) C4'-P energy: -10.134 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -245.273848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.273848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.278684 (E_RNA) where: Base-Base interactions energy: -161.190 where: short stacking energy: -68.979 Base-Backbone interact. energy: -0.726 local terms energy: -83.362734 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -19.884 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -240.143271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.143271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.143271 (E_RNA) where: Base-Base interactions energy: -159.230 where: short stacking energy: -70.434 Base-Backbone interact. energy: -0.178 local terms energy: -80.734412 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -225.539886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.539886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.657838 (E_RNA) where: Base-Base interactions energy: -153.086 where: short stacking energy: -69.358 Base-Backbone interact. energy: -0.164 local terms energy: -72.408316 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -11.385 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -156.708428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.708428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.708428 (E_RNA) where: Base-Base interactions energy: -98.554 where: short stacking energy: -51.205 Base-Backbone interact. energy: -0.298 local terms energy: -57.856349 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -11.111 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -141.258217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.258217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.428966 (E_RNA) where: Base-Base interactions energy: -88.468 where: short stacking energy: -32.395 Base-Backbone interact. energy: -0.592 local terms energy: -52.368426 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -5.490 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -137.870119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.870119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.892430 (E_RNA) where: Base-Base interactions energy: -83.582 where: short stacking energy: -29.939 Base-Backbone interact. energy: -1.552 local terms energy: -52.757883 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -9.104 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -2.161 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -139.416376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.416376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.700380 (E_RNA) where: Base-Base interactions energy: -83.473 where: short stacking energy: -36.159 Base-Backbone interact. energy: 0.447 local terms energy: -56.674291 where: bonds (distance) C4'-P energy: -5.304 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -260.414448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.414448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.488785 (E_RNA) where: Base-Base interactions energy: -173.890 where: short stacking energy: -81.570 Base-Backbone interact. energy: -0.293 local terms energy: -86.305654 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -256.771853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.771853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.792398 (E_RNA) where: Base-Base interactions energy: -165.125 where: short stacking energy: -74.475 Base-Backbone interact. energy: -0.003 local terms energy: -91.664278 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -249.777720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.777720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.854331 (E_RNA) where: Base-Base interactions energy: -170.908 where: short stacking energy: -73.507 Base-Backbone interact. energy: -0.020 local terms energy: -78.926923 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -242.328850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.328850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.644194 (E_RNA) where: Base-Base interactions energy: -160.333 where: short stacking energy: -73.132 Base-Backbone interact. energy: -0.297 local terms energy: -82.014867 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -22.936 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: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -237.375553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.375553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.551042 (E_RNA) where: Base-Base interactions energy: -155.228 where: short stacking energy: -67.739 Base-Backbone interact. energy: -0.199 local terms energy: -82.123427 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -230.977524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.977524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.977524 (E_RNA) where: Base-Base interactions energy: -153.976 where: short stacking energy: -63.866 Base-Backbone interact. energy: -0.730 local terms energy: -76.272250 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -145.718857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.718857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.718857 (E_RNA) where: Base-Base interactions energy: -85.755 where: short stacking energy: -41.475 Base-Backbone interact. energy: 1.225 local terms energy: -61.189354 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -10.471 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -11.058 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -136.880758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.880758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.064215 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -43.925 Base-Backbone interact. energy: 0.390 local terms energy: -55.593412 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -131.119161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.119161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.119161 (E_RNA) where: Base-Base interactions energy: -72.222 where: short stacking energy: -28.080 Base-Backbone interact. energy: -0.520 local terms energy: -58.376793 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -137.026438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.026438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.165060 (E_RNA) where: Base-Base interactions energy: -77.908 where: short stacking energy: -30.867 Base-Backbone interact. energy: -0.156 local terms energy: -59.101294 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -10.089 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -260.924638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.924638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.926664 (E_RNA) where: Base-Base interactions energy: -167.493 where: short stacking energy: -79.856 Base-Backbone interact. energy: -0.008 local terms energy: -93.426032 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -253.694475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.694475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.694475 (E_RNA) where: Base-Base interactions energy: -170.032 where: short stacking energy: -73.844 Base-Backbone interact. energy: -0.000 local terms energy: -83.662578 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -24.615 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -247.687318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.687318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.697778 (E_RNA) where: Base-Base interactions energy: -163.261 where: short stacking energy: -73.557 Base-Backbone interact. energy: -0.600 local terms energy: -83.836179 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -246.879408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.879408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.879408 (E_RNA) where: Base-Base interactions energy: -169.670 where: short stacking energy: -69.688 Base-Backbone interact. energy: -0.003 local terms energy: -77.206903 where: bonds (distance) C4'-P energy: -6.917 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -232.075516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.075516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.111560 (E_RNA) where: Base-Base interactions energy: -149.087 where: short stacking energy: -67.725 Base-Backbone interact. energy: -0.420 local terms energy: -82.604747 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -225.977649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.977649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.977649 (E_RNA) where: Base-Base interactions energy: -161.176 where: short stacking energy: -60.807 Base-Backbone interact. energy: -0.302 local terms energy: -64.499390 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -153.039326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.039326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.055120 (E_RNA) where: Base-Base interactions energy: -94.278 where: short stacking energy: -43.054 Base-Backbone interact. energy: 0.223 local terms energy: -58.999683 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -9.328 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -159.857234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.857234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.935577 (E_RNA) where: Base-Base interactions energy: -95.475 where: short stacking energy: -49.567 Base-Backbone interact. energy: 0.702 local terms energy: -65.162333 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -143.155733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.155733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.256510 (E_RNA) where: Base-Base interactions energy: -84.600 where: short stacking energy: -34.531 Base-Backbone interact. energy: -0.127 local terms energy: -58.529402 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -8.689 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -7.078 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -147.318747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.318747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.340645 (E_RNA) where: Base-Base interactions energy: -83.029 where: short stacking energy: -33.395 Base-Backbone interact. energy: -0.557 local terms energy: -63.754533 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -2.039 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -257.712631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.712631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.718055 (E_RNA) where: Base-Base interactions energy: -167.209 where: short stacking energy: -79.672 Base-Backbone interact. energy: 0.954 local terms energy: -91.462195 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -253.073802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.073802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.073802 (E_RNA) where: Base-Base interactions energy: -169.119 where: short stacking energy: -73.515 Base-Backbone interact. energy: -0.015 local terms energy: -83.940630 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -249.770867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.770867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.770867 (E_RNA) where: Base-Base interactions energy: -163.256 where: short stacking energy: -71.075 Base-Backbone interact. energy: -0.492 local terms energy: -86.023538 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -228.517505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.517505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.517505 (E_RNA) where: Base-Base interactions energy: -157.497 where: short stacking energy: -66.689 Base-Backbone interact. energy: -0.061 local terms energy: -70.959373 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -243.136050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.136050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.138251 (E_RNA) where: Base-Base interactions energy: -165.279 where: short stacking energy: -70.902 Base-Backbone interact. energy: -0.182 local terms energy: -77.676814 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -197.939325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.939325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.950951 (E_RNA) where: Base-Base interactions energy: -120.007 where: short stacking energy: -51.168 Base-Backbone interact. energy: -0.098 local terms energy: -77.845910 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -156.478602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.478602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.478602 (E_RNA) where: Base-Base interactions energy: -94.677 where: short stacking energy: -41.817 Base-Backbone interact. energy: 1.830 local terms energy: -63.631953 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -145.573838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.573838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.573838 (E_RNA) where: Base-Base interactions energy: -75.198 where: short stacking energy: -31.520 Base-Backbone interact. energy: -0.281 local terms energy: -70.094764 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -9.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -151.245884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.245884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.610871 (E_RNA) where: Base-Base interactions energy: -89.451 where: short stacking energy: -39.785 Base-Backbone interact. energy: -0.997 local terms energy: -61.162801 where: bonds (distance) C4'-P energy: -5.951 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -11.555 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -128.200130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.200130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.392354 (E_RNA) where: Base-Base interactions energy: -78.002 where: short stacking energy: -35.179 Base-Backbone interact. energy: -0.543 local terms energy: -49.847181 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -10.072 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -4.313 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -260.027711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.027711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.051846 (E_RNA) where: Base-Base interactions energy: -176.148 where: short stacking energy: -80.730 Base-Backbone interact. energy: -0.038 local terms energy: -83.866220 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -250.419290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.419290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.433567 (E_RNA) where: Base-Base interactions energy: -164.112 where: short stacking energy: -67.127 Base-Backbone interact. energy: -0.609 local terms energy: -85.712621 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -248.074992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.074992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.224588 (E_RNA) where: Base-Base interactions energy: -159.619 where: short stacking energy: -67.118 Base-Backbone interact. energy: -0.027 local terms energy: -88.578878 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -241.825878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.825878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.835487 (E_RNA) where: Base-Base interactions energy: -164.214 where: short stacking energy: -74.203 Base-Backbone interact. energy: -0.582 local terms energy: -77.039926 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -234.565276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.565276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.767681 (E_RNA) where: Base-Base interactions energy: -157.608 where: short stacking energy: -67.574 Base-Backbone interact. energy: -0.112 local terms energy: -77.047243 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -175.011393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.011393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.063784 (E_RNA) where: Base-Base interactions energy: -102.727 where: short stacking energy: -54.776 Base-Backbone interact. energy: -0.432 local terms energy: -71.905142 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -14.143 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -147.408736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.408736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.408736 (E_RNA) where: Base-Base interactions energy: -80.903 where: short stacking energy: -40.517 Base-Backbone interact. energy: -0.610 local terms energy: -65.895730 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -10.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -167.718481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.718481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.770733 (E_RNA) where: Base-Base interactions energy: -96.905 where: short stacking energy: -45.189 Base-Backbone interact. energy: -0.110 local terms energy: -70.755287 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -11.744 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -148.316818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.316818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.379005 (E_RNA) where: Base-Base interactions energy: -85.891 where: short stacking energy: -44.235 Base-Backbone interact. energy: -0.028 local terms energy: -62.460755 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -146.890523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.890523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.005451 (E_RNA) where: Base-Base interactions energy: -94.745 where: short stacking energy: -44.177 Base-Backbone interact. energy: -0.150 local terms energy: -52.110872 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -261.281802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.281802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.281802 (E_RNA) where: Base-Base interactions energy: -172.546 where: short stacking energy: -79.544 Base-Backbone interact. energy: -0.000 local terms energy: -88.735668 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -256.202084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.202084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.265763 (E_RNA) where: Base-Base interactions energy: -165.101 where: short stacking energy: -67.719 Base-Backbone interact. energy: -1.600 local terms energy: -89.564794 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -252.431327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.431327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.491809 (E_RNA) where: Base-Base interactions energy: -165.598 where: short stacking energy: -77.332 Base-Backbone interact. energy: -0.101 local terms energy: -86.791967 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -229.820009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.820009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.820009 (E_RNA) where: Base-Base interactions energy: -159.002 where: short stacking energy: -65.020 Base-Backbone interact. energy: -0.064 local terms energy: -70.753471 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -238.807341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.807341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.836619 (E_RNA) where: Base-Base interactions energy: -158.849 where: short stacking energy: -67.340 Base-Backbone interact. energy: -0.591 local terms energy: -79.396740 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -154.740740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.740740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.740740 (E_RNA) where: Base-Base interactions energy: -94.119 where: short stacking energy: -40.908 Base-Backbone interact. energy: -0.189 local terms energy: -60.432183 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -176.885037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.885037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.893877 (E_RNA) where: Base-Base interactions energy: -108.834 where: short stacking energy: -52.658 Base-Backbone interact. energy: -0.067 local terms energy: -67.992643 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -11.726 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -145.203989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.203989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.206603 (E_RNA) where: Base-Base interactions energy: -91.093 where: short stacking energy: -47.945 Base-Backbone interact. energy: -0.224 local terms energy: -53.889800 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -1.304 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -161.177202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.177202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.222723 (E_RNA) where: Base-Base interactions energy: -98.447 where: short stacking energy: -48.287 Base-Backbone interact. energy: 2.071 local terms energy: -64.845839 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -9.717 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -124.462000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.462000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.749499 (E_RNA) where: Base-Base interactions energy: -71.726 where: short stacking energy: -31.222 Base-Backbone interact. energy: -0.128 local terms energy: -53.896094 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -10.093 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -7.025 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: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -253.484801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.484801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.514650 (E_RNA) where: Base-Base interactions energy: -170.622 where: short stacking energy: -79.737 Base-Backbone interact. energy: -0.002 local terms energy: -82.889974 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -23.968 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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -255.262478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.262478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.271378 (E_RNA) where: Base-Base interactions energy: -169.207 where: short stacking energy: -74.665 Base-Backbone interact. energy: -0.330 local terms energy: -85.734360 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -241.693387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.693387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.719635 (E_RNA) where: Base-Base interactions energy: -156.291 where: short stacking energy: -61.612 Base-Backbone interact. energy: -0.655 local terms energy: -84.773482 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -243.890470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.890470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.890470 (E_RNA) where: Base-Base interactions energy: -157.931 where: short stacking energy: -69.596 Base-Backbone interact. energy: -0.342 local terms energy: -85.617575 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -246.965686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.965686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.965686 (E_RNA) where: Base-Base interactions energy: -165.063 where: short stacking energy: -70.234 Base-Backbone interact. energy: -0.579 local terms energy: -81.322963 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -158.111717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.111717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.122326 (E_RNA) where: Base-Base interactions energy: -91.805 where: short stacking energy: -42.706 Base-Backbone interact. energy: 0.356 local terms energy: -66.673349 where: bonds (distance) C4'-P energy: -10.200 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -9.586 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -149.463359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.463359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.541361 (E_RNA) where: Base-Base interactions energy: -90.694 where: short stacking energy: -41.589 Base-Backbone interact. energy: -0.335 local terms energy: -58.512663 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -9.580 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -144.535253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.535253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.601822 (E_RNA) where: Base-Base interactions energy: -80.718 where: short stacking energy: -39.102 Base-Backbone interact. energy: -0.802 local terms energy: -63.081491 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -156.545471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.545471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.606595 (E_RNA) where: Base-Base interactions energy: -91.660 where: short stacking energy: -37.402 Base-Backbone interact. energy: -0.105 local terms energy: -64.841933 where: bonds (distance) C4'-P energy: -9.232 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -10.404 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -126.401099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.401099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.401099 (E_RNA) where: Base-Base interactions energy: -75.851 where: short stacking energy: -32.596 Base-Backbone interact. energy: 0.001 local terms energy: -50.551141 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -252.243969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.243969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.323602 (E_RNA) where: Base-Base interactions energy: -162.407 where: short stacking energy: -69.212 Base-Backbone interact. energy: -0.008 local terms energy: -89.909014 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -256.897017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.897017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.912445 (E_RNA) where: Base-Base interactions energy: -169.695 where: short stacking energy: -70.419 Base-Backbone interact. energy: 0.127 local terms energy: -87.344022 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -242.756647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.756647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.756647 (E_RNA) where: Base-Base interactions energy: -160.854 where: short stacking energy: -61.667 Base-Backbone interact. energy: -0.296 local terms energy: -81.606813 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -250.147008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.147008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.147008 (E_RNA) where: Base-Base interactions energy: -161.573 where: short stacking energy: -65.906 Base-Backbone interact. energy: -0.065 local terms energy: -88.509275 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -232.799165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.799165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.851212 (E_RNA) where: Base-Base interactions energy: -152.372 where: short stacking energy: -60.910 Base-Backbone interact. energy: -0.002 local terms energy: -80.477183 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -150.885915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.885915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.916438 (E_RNA) where: Base-Base interactions energy: -88.470 where: short stacking energy: -49.924 Base-Backbone interact. energy: -0.259 local terms energy: -62.187978 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -4.151 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -170.223445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.223445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.267932 (E_RNA) where: Base-Base interactions energy: -104.157 where: short stacking energy: -50.644 Base-Backbone interact. energy: -1.525 local terms energy: -64.586298 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -11.420 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -155.857226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.857226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.857226 (E_RNA) where: Base-Base interactions energy: -91.313 where: short stacking energy: -47.593 Base-Backbone interact. energy: -0.177 local terms energy: -64.366875 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -160.596058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.596058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.728864 (E_RNA) where: Base-Base interactions energy: -91.556 where: short stacking energy: -41.448 Base-Backbone interact. energy: -0.095 local terms energy: -69.077463 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -121.202493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.202493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.204203 (E_RNA) where: Base-Base interactions energy: -68.922 where: short stacking energy: -26.746 Base-Backbone interact. energy: -0.133 local terms energy: -52.149216 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: 0.341 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -258.179900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.179900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.179900 (E_RNA) where: Base-Base interactions energy: -171.732 where: short stacking energy: -73.421 Base-Backbone interact. energy: -0.002 local terms energy: -86.446694 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -254.931517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.931517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.023026 (E_RNA) where: Base-Base interactions energy: -163.165 where: short stacking energy: -76.331 Base-Backbone interact. energy: -0.683 local terms energy: -91.175008 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -245.359173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.359173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.394294 (E_RNA) where: Base-Base interactions energy: -163.256 where: short stacking energy: -71.392 Base-Backbone interact. energy: -0.003 local terms energy: -82.135123 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -249.231169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.231169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.276081 (E_RNA) where: Base-Base interactions energy: -163.510 where: short stacking energy: -70.772 Base-Backbone interact. energy: -0.600 local terms energy: -85.166866 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -241.124969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.124969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.208051 (E_RNA) where: Base-Base interactions energy: -158.176 where: short stacking energy: -72.051 Base-Backbone interact. energy: -0.002 local terms energy: -83.029932 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -142.208293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.208293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.279558 (E_RNA) where: Base-Base interactions energy: -78.834 where: short stacking energy: -34.178 Base-Backbone interact. energy: -0.108 local terms energy: -63.337796 where: bonds (distance) C4'-P energy: -9.620 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -9.043 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -160.958539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.958539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.958539 (E_RNA) where: Base-Base interactions energy: -93.159 where: short stacking energy: -42.393 Base-Backbone interact. energy: -1.388 local terms energy: -66.412076 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -160.655024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.655024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.713308 (E_RNA) where: Base-Base interactions energy: -89.950 where: short stacking energy: -35.719 Base-Backbone interact. energy: -1.217 local terms energy: -69.546266 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -136.336345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.336345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.360680 (E_RNA) where: Base-Base interactions energy: -78.678 where: short stacking energy: -36.387 Base-Backbone interact. energy: -0.089 local terms energy: -57.593163 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -6.600 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -125.218481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.218481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.278237 (E_RNA) where: Base-Base interactions energy: -65.611 where: short stacking energy: -33.581 Base-Backbone interact. energy: 0.957 local terms energy: -60.624286 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -249.158648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.158648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.214400 (E_RNA) where: Base-Base interactions energy: -162.972 where: short stacking energy: -70.154 Base-Backbone interact. energy: -0.012 local terms energy: -86.230511 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -253.363389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.363389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.482575 (E_RNA) where: Base-Base interactions energy: -170.367 where: short stacking energy: -68.010 Base-Backbone interact. energy: -0.041 local terms energy: -83.074362 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -247.451899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.451899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.451899 (E_RNA) where: Base-Base interactions energy: -167.744 where: short stacking energy: -72.028 Base-Backbone interact. energy: -0.244 local terms energy: -79.464343 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -245.601251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.601251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.610359 (E_RNA) where: Base-Base interactions energy: -161.048 where: short stacking energy: -71.878 Base-Backbone interact. energy: -0.237 local terms energy: -84.325751 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -239.211885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.211885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.265024 (E_RNA) where: Base-Base interactions energy: -160.656 where: short stacking energy: -70.517 Base-Backbone interact. energy: -0.002 local terms energy: -78.606240 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -151.544600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.544600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.702156 (E_RNA) where: Base-Base interactions energy: -89.118 where: short stacking energy: -43.864 Base-Backbone interact. energy: -0.504 local terms energy: -62.080651 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -153.259090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.259090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.324005 (E_RNA) where: Base-Base interactions energy: -99.525 where: short stacking energy: -47.862 Base-Backbone interact. energy: -1.453 local terms energy: -52.346252 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -8.843 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -144.399110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.399110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.399110 (E_RNA) where: Base-Base interactions energy: -82.140 where: short stacking energy: -43.742 Base-Backbone interact. energy: -0.496 local terms energy: -61.762618 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -11.106 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -142.374391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.374391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.374391 (E_RNA) where: Base-Base interactions energy: -97.978 where: short stacking energy: -46.984 Base-Backbone interact. energy: 2.789 local terms energy: -47.185381 where: bonds (distance) C4'-P energy: -8.466 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -131.521963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.521963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.612101 (E_RNA) where: Base-Base interactions energy: -79.038 where: short stacking energy: -39.584 Base-Backbone interact. energy: -0.086 local terms energy: -52.488007 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -10.241 flat angles P-C4'-P energy: -4.443 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -257.988481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.988481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.007785 (E_RNA) where: Base-Base interactions energy: -164.020 where: short stacking energy: -64.830 Base-Backbone interact. energy: -0.286 local terms energy: -93.702104 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -258.112979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.112979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.132394 (E_RNA) where: Base-Base interactions energy: -168.509 where: short stacking energy: -81.425 Base-Backbone interact. energy: -0.014 local terms energy: -89.609223 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -249.135242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.135242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.135242 (E_RNA) where: Base-Base interactions energy: -160.075 where: short stacking energy: -70.080 Base-Backbone interact. energy: -0.624 local terms energy: -88.435874 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -239.634689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.634689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.634689 (E_RNA) where: Base-Base interactions energy: -171.193 where: short stacking energy: -69.864 Base-Backbone interact. energy: -0.002 local terms energy: -68.439379 where: bonds (distance) C4'-P energy: -7.711 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -238.592047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.592047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.592047 (E_RNA) where: Base-Base interactions energy: -157.765 where: short stacking energy: -72.480 Base-Backbone interact. energy: -0.436 local terms energy: -80.391276 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -23.694 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -155.993038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.993038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.023696 (E_RNA) where: Base-Base interactions energy: -92.649 where: short stacking energy: -48.515 Base-Backbone interact. energy: -1.675 local terms energy: -61.698920 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -11.568 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -165.250250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.250250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.250250 (E_RNA) where: Base-Base interactions energy: -102.686 where: short stacking energy: -42.367 Base-Backbone interact. energy: 1.208 local terms energy: -63.772432 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -131.582284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.582284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.628774 (E_RNA) where: Base-Base interactions energy: -72.705 where: short stacking energy: -33.233 Base-Backbone interact. energy: -0.447 local terms energy: -58.476534 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -4.800 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -151.208428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.208428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.245842 (E_RNA) where: Base-Base interactions energy: -83.967 where: short stacking energy: -36.244 Base-Backbone interact. energy: -0.169 local terms energy: -67.109144 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -115.398891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.398891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.517909 (E_RNA) where: Base-Base interactions energy: -68.757 where: short stacking energy: -27.683 Base-Backbone interact. energy: 0.688 local terms energy: -47.449463 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -255.502951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.502951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.537506 (E_RNA) where: Base-Base interactions energy: -171.867 where: short stacking energy: -77.695 Base-Backbone interact. energy: -0.057 local terms energy: -83.612805 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -254.031269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.031269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.037446 (E_RNA) where: Base-Base interactions energy: -168.370 where: short stacking energy: -74.958 Base-Backbone interact. energy: -0.586 local terms energy: -85.080924 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -246.573415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.573415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.615382 (E_RNA) where: Base-Base interactions energy: -165.194 where: short stacking energy: -74.610 Base-Backbone interact. energy: -0.445 local terms energy: -80.977122 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -244.559911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.559911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.600981 (E_RNA) where: Base-Base interactions energy: -164.212 where: short stacking energy: -72.307 Base-Backbone interact. energy: -0.104 local terms energy: -80.285137 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -242.601448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.601448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.767566 (E_RNA) where: Base-Base interactions energy: -160.871 where: short stacking energy: -73.941 Base-Backbone interact. energy: -0.577 local terms energy: -81.319767 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -23.547 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: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -158.598740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.598740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.655276 (E_RNA) where: Base-Base interactions energy: -90.926 where: short stacking energy: -41.184 Base-Backbone interact. energy: -0.236 local terms energy: -67.492957 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -11.120 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -164.034627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.034627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.554021 (E_RNA) where: Base-Base interactions energy: -101.116 where: short stacking energy: -55.289 Base-Backbone interact. energy: -0.712 local terms energy: -62.726442 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -6.458 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -137.206854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.206854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.206854 (E_RNA) where: Base-Base interactions energy: -80.761 where: short stacking energy: -40.856 Base-Backbone interact. energy: 0.939 local terms energy: -57.384988 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -8.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -152.665681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.665681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.690690 (E_RNA) where: Base-Base interactions energy: -93.822 where: short stacking energy: -40.025 Base-Backbone interact. energy: 0.132 local terms energy: -59.000361 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -8.947 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -124.957646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.957646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.957646 (E_RNA) where: Base-Base interactions energy: -69.431 where: short stacking energy: -28.330 Base-Backbone interact. energy: -0.686 local terms energy: -54.840155 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -255.252537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.252537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.263392 (E_RNA) where: Base-Base interactions energy: -175.361 where: short stacking energy: -77.843 Base-Backbone interact. energy: -0.622 local terms energy: -79.279960 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -249.370373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.370373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.387948 (E_RNA) where: Base-Base interactions energy: -168.838 where: short stacking energy: -78.031 Base-Backbone interact. energy: -0.003 local terms energy: -80.546587 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -242.764740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.764740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.774624 (E_RNA) where: Base-Base interactions energy: -167.064 where: short stacking energy: -65.123 Base-Backbone interact. energy: -0.568 local terms energy: -75.142044 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -10.232 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -16.766 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -250.933610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.933610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.933610 (E_RNA) where: Base-Base interactions energy: -168.064 where: short stacking energy: -73.025 Base-Backbone interact. energy: -0.255 local terms energy: -82.614909 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -236.696050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.696050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.699030 (E_RNA) where: Base-Base interactions energy: -160.356 where: short stacking energy: -73.482 Base-Backbone interact. energy: -0.111 local terms energy: -76.231700 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -11.437 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -176.379566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.379566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.409707 (E_RNA) where: Base-Base interactions energy: -105.168 where: short stacking energy: -49.607 Base-Backbone interact. energy: -0.009 local terms energy: -71.233250 where: bonds (distance) C4'-P energy: -11.480 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -141.867923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.867923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.867923 (E_RNA) where: Base-Base interactions energy: -85.746 where: short stacking energy: -39.292 Base-Backbone interact. energy: 2.616 local terms energy: -58.738016 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -5.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -147.030617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.030617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.030617 (E_RNA) where: Base-Base interactions energy: -94.702 where: short stacking energy: -48.727 Base-Backbone interact. energy: -0.100 local terms energy: -52.228288 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -9.860 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -3.630 tors. eta vs tors. theta energy: -13.907 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -135.438477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.438477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.495752 (E_RNA) where: Base-Base interactions energy: -82.414 where: short stacking energy: -44.188 Base-Backbone interact. energy: -0.594 local terms energy: -52.487432 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -134.957628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.957628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.103814 (E_RNA) where: Base-Base interactions energy: -77.967 where: short stacking energy: -36.014 Base-Backbone interact. energy: -0.302 local terms energy: -56.834844 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: 1.158 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -260.302247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.302247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.334307 (E_RNA) where: Base-Base interactions energy: -170.128 where: short stacking energy: -79.430 Base-Backbone interact. energy: -0.028 local terms energy: -90.178210 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -250.707218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.707218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.707218 (E_RNA) where: Base-Base interactions energy: -166.939 where: short stacking energy: -75.791 Base-Backbone interact. energy: -0.379 local terms energy: -83.389867 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -249.624960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.624960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.653136 (E_RNA) where: Base-Base interactions energy: -164.691 where: short stacking energy: -69.902 Base-Backbone interact. energy: -0.036 local terms energy: -84.925903 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -245.471415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.471415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.471415 (E_RNA) where: Base-Base interactions energy: -160.128 where: short stacking energy: -71.430 Base-Backbone interact. energy: -0.060 local terms energy: -85.283831 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -229.322317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.322317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.387678 (E_RNA) where: Base-Base interactions energy: -151.706 where: short stacking energy: -69.363 Base-Backbone interact. energy: -0.079 local terms energy: -77.602595 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -158.081608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.081608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.118131 (E_RNA) where: Base-Base interactions energy: -88.790 where: short stacking energy: -42.684 Base-Backbone interact. energy: -0.194 local terms energy: -69.134185 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -157.603177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.603177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.603177 (E_RNA) where: Base-Base interactions energy: -94.540 where: short stacking energy: -49.989 Base-Backbone interact. energy: -0.162 local terms energy: -62.900901 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -11.454 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -9.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -150.387998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.387998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.387998 (E_RNA) where: Base-Base interactions energy: -94.315 where: short stacking energy: -37.136 Base-Backbone interact. energy: -0.767 local terms energy: -55.305088 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -146.166594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.166594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.310844 (E_RNA) where: Base-Base interactions energy: -90.812 where: short stacking energy: -38.235 Base-Backbone interact. energy: -1.042 local terms energy: -54.456613 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -6.227 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -137.729263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.729263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.730120 (E_RNA) where: Base-Base interactions energy: -80.299 where: short stacking energy: -42.017 Base-Backbone interact. energy: -0.061 local terms energy: -57.370166 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -257.035280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.035280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.078287 (E_RNA) where: Base-Base interactions energy: -170.489 where: short stacking energy: -71.074 Base-Backbone interact. energy: -0.467 local terms energy: -86.122699 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -254.271600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.271600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.349429 (E_RNA) where: Base-Base interactions energy: -165.812 where: short stacking energy: -72.949 Base-Backbone interact. energy: -0.001 local terms energy: -88.536690 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -246.986343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.986343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.986343 (E_RNA) where: Base-Base interactions energy: -170.245 where: short stacking energy: -73.564 Base-Backbone interact. energy: -0.128 local terms energy: -76.612784 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -243.540599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.540599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.540599 (E_RNA) where: Base-Base interactions energy: -160.752 where: short stacking energy: -68.242 Base-Backbone interact. energy: -0.488 local terms energy: -82.300945 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -162.067012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.067012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.113742 (E_RNA) where: Base-Base interactions energy: -86.129 where: short stacking energy: -44.087 Base-Backbone interact. energy: -0.044 local terms energy: -75.940479 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -11.642 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -231.462095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.462095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.462095 (E_RNA) where: Base-Base interactions energy: -159.517 where: short stacking energy: -64.958 Base-Backbone interact. energy: -0.416 local terms energy: -71.528895 where: bonds (distance) C4'-P energy: -11.269 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -154.919821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.919821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.954292 (E_RNA) where: Base-Base interactions energy: -89.358 where: short stacking energy: -45.619 Base-Backbone interact. energy: -0.139 local terms energy: -65.456851 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -10.766 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -147.780213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.780213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.847177 (E_RNA) where: Base-Base interactions energy: -94.274 where: short stacking energy: -45.119 Base-Backbone interact. energy: -0.460 local terms energy: -53.113459 where: bonds (distance) C4'-P energy: -8.710 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -128.401613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.401613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.445731 (E_RNA) where: Base-Base interactions energy: -73.230 where: short stacking energy: -32.764 Base-Backbone interact. energy: 0.889 local terms energy: -56.105303 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -9.821 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -134.963465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.963465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.120173 (E_RNA) where: Base-Base interactions energy: -85.277 where: short stacking energy: -36.994 Base-Backbone interact. energy: -0.346 local terms energy: -49.496820 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -259.288232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.288232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.358921 (E_RNA) where: Base-Base interactions energy: -168.020 where: short stacking energy: -69.780 Base-Backbone interact. energy: -0.167 local terms energy: -91.172129 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -25.332 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -256.137086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.137086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.187180 (E_RNA) where: Base-Base interactions energy: -173.019 where: short stacking energy: -73.385 Base-Backbone interact. energy: -0.223 local terms energy: -82.945064 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -242.167946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.167946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.199192 (E_RNA) where: Base-Base interactions energy: -156.924 where: short stacking energy: -72.230 Base-Backbone interact. energy: -0.158 local terms energy: -85.116838 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -240.573280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.573280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.616847 (E_RNA) where: Base-Base interactions energy: -159.156 where: short stacking energy: -66.742 Base-Backbone interact. energy: -0.053 local terms energy: -81.407783 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -181.555858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.555858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.739849 (E_RNA) where: Base-Base interactions energy: -114.688 where: short stacking energy: -56.152 Base-Backbone interact. energy: -0.176 local terms energy: -66.875160 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -233.946536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.946536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.970194 (E_RNA) where: Base-Base interactions energy: -156.629 where: short stacking energy: -67.711 Base-Backbone interact. energy: -0.016 local terms energy: -77.325261 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -140.189545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.189545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.409193 (E_RNA) where: Base-Base interactions energy: -73.632 where: short stacking energy: -42.279 Base-Backbone interact. energy: -0.035 local terms energy: -66.741488 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -9.188 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -14.307 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -156.852056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.852056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.852056 (E_RNA) where: Base-Base interactions energy: -91.682 where: short stacking energy: -32.054 Base-Backbone interact. energy: -0.941 local terms energy: -64.229347 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -5.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -129.052712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.052712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.097796 (E_RNA) where: Base-Base interactions energy: -69.231 where: short stacking energy: -37.522 Base-Backbone interact. energy: -0.228 local terms energy: -59.638559 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -150.345869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.345869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.348431 (E_RNA) where: Base-Base interactions energy: -83.898 where: short stacking energy: -40.510 Base-Backbone interact. energy: -0.638 local terms energy: -65.811820 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -257.840060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.840060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.872251 (E_RNA) where: Base-Base interactions energy: -169.656 where: short stacking energy: -71.512 Base-Backbone interact. energy: -0.325 local terms energy: -87.891468 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -257.620268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.620268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.682609 (E_RNA) where: Base-Base interactions energy: -171.621 where: short stacking energy: -78.944 Base-Backbone interact. energy: -0.005 local terms energy: -86.056879 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -251.827444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.827444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.827444 (E_RNA) where: Base-Base interactions energy: -165.701 where: short stacking energy: -78.344 Base-Backbone interact. energy: -0.067 local terms energy: -86.059435 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -245.114699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.114699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.114699 (E_RNA) where: Base-Base interactions energy: -162.591 where: short stacking energy: -69.307 Base-Backbone interact. energy: -0.047 local terms energy: -82.476427 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -22.339 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -238.013237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.013237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.013237 (E_RNA) where: Base-Base interactions energy: -153.163 where: short stacking energy: -69.467 Base-Backbone interact. energy: 0.359 local terms energy: -85.209304 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -191.333457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.333457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.345405 (E_RNA) where: Base-Base interactions energy: -124.495 where: short stacking energy: -51.798 Base-Backbone interact. energy: -0.103 local terms energy: -66.747266 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -153.781994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.781994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.785063 (E_RNA) where: Base-Base interactions energy: -94.068 where: short stacking energy: -42.902 Base-Backbone interact. energy: -0.108 local terms energy: -59.608752 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -9.829 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -135.146374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.146374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.167778 (E_RNA) where: Base-Base interactions energy: -67.815 where: short stacking energy: -32.757 Base-Backbone interact. energy: 0.994 local terms energy: -68.347457 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -151.829413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.829413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.832991 (E_RNA) where: Base-Base interactions energy: -88.726 where: short stacking energy: -37.683 Base-Backbone interact. energy: -1.101 local terms energy: -62.005636 where: bonds (distance) C4'-P energy: -5.493 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -133.973882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.973882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.110924 (E_RNA) where: Base-Base interactions energy: -74.223 where: short stacking energy: -35.788 Base-Backbone interact. energy: 1.017 local terms energy: -60.905502 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -9.168 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -10.904 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: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -256.627125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.627125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.627125 (E_RNA) where: Base-Base interactions energy: -173.191 where: short stacking energy: -74.128 Base-Backbone interact. energy: -0.001 local terms energy: -83.434789 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -255.267471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.267471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.302197 (E_RNA) where: Base-Base interactions energy: -171.682 where: short stacking energy: -74.513 Base-Backbone interact. energy: -0.509 local terms energy: -83.111358 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -252.650659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.650659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.650659 (E_RNA) where: Base-Base interactions energy: -171.148 where: short stacking energy: -70.018 Base-Backbone interact. energy: -0.400 local terms energy: -81.102155 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -236.436621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.436621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.437335 (E_RNA) where: Base-Base interactions energy: -153.648 where: short stacking energy: -66.079 Base-Backbone interact. energy: -0.049 local terms energy: -82.740276 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -246.834289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.834289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.834289 (E_RNA) where: Base-Base interactions energy: -162.414 where: short stacking energy: -71.215 Base-Backbone interact. energy: -0.003 local terms energy: -84.416799 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -175.178049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.178049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.229056 (E_RNA) where: Base-Base interactions energy: -112.240 where: short stacking energy: -40.680 Base-Backbone interact. energy: -0.405 local terms energy: -62.584323 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -5.898 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -154.498279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.498279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.498279 (E_RNA) where: Base-Base interactions energy: -100.424 where: short stacking energy: -58.893 Base-Backbone interact. energy: -0.077 local terms energy: -53.997260 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -6.929 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -157.257324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.257324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.387883 (E_RNA) where: Base-Base interactions energy: -99.640 where: short stacking energy: -49.239 Base-Backbone interact. energy: -1.197 local terms energy: -56.550540 where: bonds (distance) C4'-P energy: -10.060 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -140.077685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.077685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.080104 (E_RNA) where: Base-Base interactions energy: -75.560 where: short stacking energy: -33.477 Base-Backbone interact. energy: -0.754 local terms energy: -63.766112 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -8.907 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -131.597433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.597433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.644372 (E_RNA) where: Base-Base interactions energy: -75.136 where: short stacking energy: -37.371 Base-Backbone interact. energy: -0.152 local terms energy: -56.356501 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -1.451 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -257.709557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.709557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.709557 (E_RNA) where: Base-Base interactions energy: -171.393 where: short stacking energy: -78.369 Base-Backbone interact. energy: -0.011 local terms energy: -86.305481 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -249.739065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.739065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.739065 (E_RNA) where: Base-Base interactions energy: -168.368 where: short stacking energy: -74.553 Base-Backbone interact. energy: -0.721 local terms energy: -80.650980 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -248.310647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.310647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.322259 (E_RNA) where: Base-Base interactions energy: -170.649 where: short stacking energy: -75.069 Base-Backbone interact. energy: -0.005 local terms energy: -77.667727 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -10.672 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -244.907298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.907298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.907298 (E_RNA) where: Base-Base interactions energy: -165.332 where: short stacking energy: -69.577 Base-Backbone interact. energy: -1.057 local terms energy: -78.518974 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -233.117866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.117866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.117866 (E_RNA) where: Base-Base interactions energy: -157.822 where: short stacking energy: -67.673 Base-Backbone interact. energy: -0.418 local terms energy: -74.877430 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -181.076441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.076441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.089224 (E_RNA) where: Base-Base interactions energy: -119.473 where: short stacking energy: -50.822 Base-Backbone interact. energy: 2.009 local terms energy: -63.624794 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -12.942 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -142.995149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.995149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.058709 (E_RNA) where: Base-Base interactions energy: -85.819 where: short stacking energy: -28.604 Base-Backbone interact. energy: -0.720 local terms energy: -56.519669 where: bonds (distance) C4'-P energy: -10.097 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -10.778 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -139.784837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.784837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.860826 (E_RNA) where: Base-Base interactions energy: -77.304 where: short stacking energy: -33.923 Base-Backbone interact. energy: 0.506 local terms energy: -63.062494 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -10.058 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -5.510 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -129.926057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.926057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.517608 (E_RNA) where: Base-Base interactions energy: -74.245 where: short stacking energy: -33.676 Base-Backbone interact. energy: -0.220 local terms energy: -56.052836 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -9.969 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -7.817 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -125.053402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.053402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.085050 (E_RNA) where: Base-Base interactions energy: -75.666 where: short stacking energy: -34.733 Base-Backbone interact. energy: -1.627 local terms energy: -47.792105 where: bonds (distance) C4'-P energy: -9.012 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -258.349240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.349240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.349240 (E_RNA) where: Base-Base interactions energy: -170.249 where: short stacking energy: -76.410 Base-Backbone interact. energy: -0.288 local terms energy: -87.812367 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -251.970217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.970217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.985623 (E_RNA) where: Base-Base interactions energy: -165.567 where: short stacking energy: -70.771 Base-Backbone interact. energy: -0.190 local terms energy: -86.228698 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -245.185872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.185872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.185872 (E_RNA) where: Base-Base interactions energy: -158.418 where: short stacking energy: -67.945 Base-Backbone interact. energy: -0.031 local terms energy: -86.736905 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -22.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -246.236968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.236968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.236968 (E_RNA) where: Base-Base interactions energy: -159.132 where: short stacking energy: -69.493 Base-Backbone interact. energy: -0.014 local terms energy: -87.090898 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -232.794082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.794082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.794082 (E_RNA) where: Base-Base interactions energy: -151.682 where: short stacking energy: -63.835 Base-Backbone interact. energy: -0.297 local terms energy: -80.815182 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -191.622036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.622036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.637034 (E_RNA) where: Base-Base interactions energy: -128.767 where: short stacking energy: -59.932 Base-Backbone interact. energy: 1.181 local terms energy: -64.051277 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -160.298137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.298137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.544015 (E_RNA) where: Base-Base interactions energy: -97.166 where: short stacking energy: -45.133 Base-Backbone interact. energy: -0.932 local terms energy: -62.446615 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -143.128835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.128835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.128835 (E_RNA) where: Base-Base interactions energy: -88.613 where: short stacking energy: -43.780 Base-Backbone interact. energy: -0.495 local terms energy: -54.020599 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -5.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -140.938940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.938940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.347973 (E_RNA) where: Base-Base interactions energy: -85.412 where: short stacking energy: -35.415 Base-Backbone interact. energy: -0.282 local terms energy: -55.653791 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -8.875 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -6.329 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -145.083599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.083599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.285013 (E_RNA) where: Base-Base interactions energy: -88.624 where: short stacking energy: -39.819 Base-Backbone interact. energy: 1.291 local terms energy: -57.952507 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -258.663906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.663906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.663906 (E_RNA) where: Base-Base interactions energy: -166.010 where: short stacking energy: -73.969 Base-Backbone interact. energy: -0.418 local terms energy: -92.235587 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -253.585395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.585395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.596726 (E_RNA) where: Base-Base interactions energy: -166.652 where: short stacking energy: -69.838 Base-Backbone interact. energy: -0.001 local terms energy: -86.944082 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -242.717614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.717614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.766043 (E_RNA) where: Base-Base interactions energy: -161.067 where: short stacking energy: -66.126 Base-Backbone interact. energy: -0.461 local terms energy: -81.237765 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -20.311 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -244.322974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.322974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.462087 (E_RNA) where: Base-Base interactions energy: -163.386 where: short stacking energy: -76.701 Base-Backbone interact. energy: -0.576 local terms energy: -80.500159 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -23.229 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -240.035459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.035459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.098903 (E_RNA) where: Base-Base interactions energy: -157.167 where: short stacking energy: -70.774 Base-Backbone interact. energy: -0.833 local terms energy: -82.098412 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -190.700596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.700596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.756638 (E_RNA) where: Base-Base interactions energy: -122.531 where: short stacking energy: -56.130 Base-Backbone interact. energy: -0.101 local terms energy: -68.124899 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -14.399 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -153.103857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.103857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.103857 (E_RNA) where: Base-Base interactions energy: -90.673 where: short stacking energy: -39.205 Base-Backbone interact. energy: -0.200 local terms energy: -62.230879 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -6.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -141.284645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.284645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.320452 (E_RNA) where: Base-Base interactions energy: -75.851 where: short stacking energy: -46.747 Base-Backbone interact. energy: -0.018 local terms energy: -65.452185 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -150.621220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.621220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.735485 (E_RNA) where: Base-Base interactions energy: -91.297 where: short stacking energy: -38.691 Base-Backbone interact. energy: 0.247 local terms energy: -59.685361 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -12.375 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -126.349104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.349104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.450955 (E_RNA) where: Base-Base interactions energy: -76.212 where: short stacking energy: -39.895 Base-Backbone interact. energy: -0.497 local terms energy: -49.742342 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: 0.420 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -251.797877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.797877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.035885 (E_RNA) where: Base-Base interactions energy: -168.735 where: short stacking energy: -79.211 Base-Backbone interact. energy: -0.042 local terms energy: -83.259384 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -11.782 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -253.264976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.264976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.264976 (E_RNA) where: Base-Base interactions energy: -174.534 where: short stacking energy: -77.371 Base-Backbone interact. energy: -0.372 local terms energy: -78.359360 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -250.621799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.621799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.621799 (E_RNA) where: Base-Base interactions energy: -168.231 where: short stacking energy: -82.723 Base-Backbone interact. energy: -0.005 local terms energy: -82.385967 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -249.213261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.213261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.227059 (E_RNA) where: Base-Base interactions energy: -166.057 where: short stacking energy: -76.318 Base-Backbone interact. energy: -0.416 local terms energy: -82.754480 where: bonds (distance) C4'-P energy: -11.178 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -241.358260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.358260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.376421 (E_RNA) where: Base-Base interactions energy: -163.338 where: short stacking energy: -69.040 Base-Backbone interact. energy: -0.332 local terms energy: -77.705905 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -10.801 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -174.927456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.927456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.046881 (E_RNA) where: Base-Base interactions energy: -99.056 where: short stacking energy: -48.830 Base-Backbone interact. energy: -0.214 local terms energy: -75.776876 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -164.891168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.891168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.891168 (E_RNA) where: Base-Base interactions energy: -98.627 where: short stacking energy: -50.753 Base-Backbone interact. energy: -0.053 local terms energy: -66.211715 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -9.313 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -14.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -134.786190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.786190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.837011 (E_RNA) where: Base-Base interactions energy: -80.945 where: short stacking energy: -41.394 Base-Backbone interact. energy: -0.143 local terms energy: -53.748745 where: bonds (distance) C4'-P energy: -10.752 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -170.101156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.101156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.388735 (E_RNA) where: Base-Base interactions energy: -102.132 where: short stacking energy: -46.938 Base-Backbone interact. energy: -0.149 local terms energy: -68.107770 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -138.714954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.714954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.768228 (E_RNA) where: Base-Base interactions energy: -81.650 where: short stacking energy: -40.492 Base-Backbone interact. energy: -0.942 local terms energy: -56.176079 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -10.933 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -258.079956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.079956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.079956 (E_RNA) where: Base-Base interactions energy: -172.856 where: short stacking energy: -78.488 Base-Backbone interact. energy: -0.452 local terms energy: -84.772148 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -255.862450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.862450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.870108 (E_RNA) where: Base-Base interactions energy: -168.281 where: short stacking energy: -69.449 Base-Backbone interact. energy: -0.532 local terms energy: -87.056627 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -247.262353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.262353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.307684 (E_RNA) where: Base-Base interactions energy: -167.114 where: short stacking energy: -73.865 Base-Backbone interact. energy: -0.476 local terms energy: -79.717586 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -237.598702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.598702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.614534 (E_RNA) where: Base-Base interactions energy: -160.107 where: short stacking energy: -71.317 Base-Backbone interact. energy: -0.006 local terms energy: -77.501317 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -230.734683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.734683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.877361 (E_RNA) where: Base-Base interactions energy: -159.738 where: short stacking energy: -71.784 Base-Backbone interact. energy: -0.070 local terms energy: -71.069953 where: bonds (distance) C4'-P energy: -10.262 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -164.014494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.014494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.019210 (E_RNA) where: Base-Base interactions energy: -96.502 where: short stacking energy: -42.799 Base-Backbone interact. energy: 0.095 local terms energy: -67.611917 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -174.080806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.080806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.192897 (E_RNA) where: Base-Base interactions energy: -108.047 where: short stacking energy: -52.645 Base-Backbone interact. energy: -0.331 local terms energy: -65.814714 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -159.483245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.483245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.483245 (E_RNA) where: Base-Base interactions energy: -96.924 where: short stacking energy: -44.282 Base-Backbone interact. energy: -0.772 local terms energy: -61.787757 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -151.770434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.770434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.770434 (E_RNA) where: Base-Base interactions energy: -93.504 where: short stacking energy: -40.670 Base-Backbone interact. energy: -0.569 local terms energy: -57.697399 where: bonds (distance) C4'-P energy: -9.732 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -8.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -127.092852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.092852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.401267 (E_RNA) where: Base-Base interactions energy: -66.372 where: short stacking energy: -38.205 Base-Backbone interact. energy: -0.259 local terms energy: -60.771064 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -262.147301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.147301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.208549 (E_RNA) where: Base-Base interactions energy: -172.541 where: short stacking energy: -74.772 Base-Backbone interact. energy: -0.004 local terms energy: -89.663362 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -256.407079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.407079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.407079 (E_RNA) where: Base-Base interactions energy: -167.895 where: short stacking energy: -66.906 Base-Backbone interact. energy: -0.062 local terms energy: -88.450541 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -254.869210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.869210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.882222 (E_RNA) where: Base-Base interactions energy: -164.243 where: short stacking energy: -76.363 Base-Backbone interact. energy: -0.080 local terms energy: -90.559143 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -239.093408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.093408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.093408 (E_RNA) where: Base-Base interactions energy: -162.773 where: short stacking energy: -66.438 Base-Backbone interact. energy: -1.187 local terms energy: -75.134129 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -230.317151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.317151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.339443 (E_RNA) where: Base-Base interactions energy: -160.913 where: short stacking energy: -64.957 Base-Backbone interact. energy: -0.144 local terms energy: -69.282359 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -176.654610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.654610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.654610 (E_RNA) where: Base-Base interactions energy: -111.988 where: short stacking energy: -46.038 Base-Backbone interact. energy: 0.862 local terms energy: -65.528608 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -9.258 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -177.174130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.174130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.174130 (E_RNA) where: Base-Base interactions energy: -109.131 where: short stacking energy: -51.579 Base-Backbone interact. energy: -0.090 local terms energy: -67.952769 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -13.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -159.469594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.469594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.546476 (E_RNA) where: Base-Base interactions energy: -99.822 where: short stacking energy: -44.745 Base-Backbone interact. energy: -0.181 local terms energy: -59.544141 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -131.377160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.377160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.005802 (E_RNA) where: Base-Base interactions energy: -77.212 where: short stacking energy: -42.061 Base-Backbone interact. energy: -0.070 local terms energy: -54.723298 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -11.182 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -127.804617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.804617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.804617 (E_RNA) where: Base-Base interactions energy: -73.943 where: short stacking energy: -31.126 Base-Backbone interact. energy: -0.074 local terms energy: -53.787531 where: bonds (distance) C4'-P energy: -9.475 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -9.167 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -258.761510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.761510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.761510 (E_RNA) where: Base-Base interactions energy: -167.732 where: short stacking energy: -69.867 Base-Backbone interact. energy: -0.024 local terms energy: -91.004799 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -257.522520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.522520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.622924 (E_RNA) where: Base-Base interactions energy: -168.550 where: short stacking energy: -79.242 Base-Backbone interact. energy: -0.018 local terms energy: -89.055520 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -242.090942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.090942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.157119 (E_RNA) where: Base-Base interactions energy: -155.736 where: short stacking energy: -66.103 Base-Backbone interact. energy: -0.179 local terms energy: -86.242488 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -248.195212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.195212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.223101 (E_RNA) where: Base-Base interactions energy: -165.273 where: short stacking energy: -70.897 Base-Backbone interact. energy: -0.055 local terms energy: -82.895205 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -235.182117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.182117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.190221 (E_RNA) where: Base-Base interactions energy: -151.053 where: short stacking energy: -64.720 Base-Backbone interact. energy: 0.408 local terms energy: -84.546107 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -170.317855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.317855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.430031 (E_RNA) where: Base-Base interactions energy: -99.508 where: short stacking energy: -41.373 Base-Backbone interact. energy: -0.148 local terms energy: -70.774127 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -9.904 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -147.408702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.408702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.489520 (E_RNA) where: Base-Base interactions energy: -85.048 where: short stacking energy: -41.982 Base-Backbone interact. energy: -0.783 local terms energy: -61.658876 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -149.453208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.453208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.617022 (E_RNA) where: Base-Base interactions energy: -82.968 where: short stacking energy: -44.773 Base-Backbone interact. energy: -0.579 local terms energy: -66.070231 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: -8.370 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -149.382961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.382961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.382961 (E_RNA) where: Base-Base interactions energy: -80.889 where: short stacking energy: -43.716 Base-Backbone interact. energy: -0.106 local terms energy: -68.388008 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -135.318484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.318484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.378737 (E_RNA) where: Base-Base interactions energy: -81.419 where: short stacking energy: -40.462 Base-Backbone interact. energy: -0.732 local terms energy: -53.227750 where: bonds (distance) C4'-P energy: -9.240 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -8.000 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -252.884495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.884495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.884495 (E_RNA) where: Base-Base interactions energy: -167.876 where: short stacking energy: -69.469 Base-Backbone interact. energy: -0.098 local terms energy: -84.910239 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -253.226335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.226335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.240838 (E_RNA) where: Base-Base interactions energy: -167.085 where: short stacking energy: -73.613 Base-Backbone interact. energy: -0.420 local terms energy: -85.735560 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -246.086674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.086674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.169213 (E_RNA) where: Base-Base interactions energy: -160.207 where: short stacking energy: -70.612 Base-Backbone interact. energy: -0.019 local terms energy: -85.943014 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -235.644663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.644663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.662054 (E_RNA) where: Base-Base interactions energy: -162.631 where: short stacking energy: -60.722 Base-Backbone interact. energy: -0.799 local terms energy: -72.231493 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -15.372 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -250.619948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.619948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.675995 (E_RNA) where: Base-Base interactions energy: -167.118 where: short stacking energy: -78.081 Base-Backbone interact. energy: -0.355 local terms energy: -83.202610 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -162.606459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.606459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.693902 (E_RNA) where: Base-Base interactions energy: -100.924 where: short stacking energy: -51.089 Base-Backbone interact. energy: -0.020 local terms energy: -61.749577 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -10.643 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -179.357549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.357549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.720178 (E_RNA) where: Base-Base interactions energy: -112.102 where: short stacking energy: -43.847 Base-Backbone interact. energy: -0.046 local terms energy: -67.572199 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -140.470457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.470457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.470457 (E_RNA) where: Base-Base interactions energy: -79.807 where: short stacking energy: -30.328 Base-Backbone interact. energy: -0.174 local terms energy: -60.488891 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -130.157042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.157042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.164252 (E_RNA) where: Base-Base interactions energy: -71.659 where: short stacking energy: -37.130 Base-Backbone interact. energy: 0.551 local terms energy: -59.056036 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -7.637 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -126.802907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.802907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.838109 (E_RNA) where: Base-Base interactions energy: -79.077 where: short stacking energy: -41.177 Base-Backbone interact. energy: -0.144 local terms energy: -47.617118 where: bonds (distance) C4'-P energy: -9.000 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -257.197500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.197500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.275200 (E_RNA) where: Base-Base interactions energy: -169.730 where: short stacking energy: -75.886 Base-Backbone interact. energy: -0.346 local terms energy: -87.198402 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -249.627870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.627870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.665475 (E_RNA) where: Base-Base interactions energy: -167.746 where: short stacking energy: -79.526 Base-Backbone interact. energy: -0.031 local terms energy: -81.888859 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -22.096 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -245.429124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.429124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.429124 (E_RNA) where: Base-Base interactions energy: -165.360 where: short stacking energy: -68.783 Base-Backbone interact. energy: -0.112 local terms energy: -79.956840 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -238.579650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.579650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.856876 (E_RNA) where: Base-Base interactions energy: -162.028 where: short stacking energy: -69.641 Base-Backbone interact. energy: -0.442 local terms energy: -76.386759 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -246.213302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.213302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.226083 (E_RNA) where: Base-Base interactions energy: -160.135 where: short stacking energy: -66.285 Base-Backbone interact. energy: -0.909 local terms energy: -85.182052 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -169.949062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.949062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.960718 (E_RNA) where: Base-Base interactions energy: -97.904 where: short stacking energy: -45.454 Base-Backbone interact. energy: -0.108 local terms energy: -71.948811 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -222.591741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.591741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.613556 (E_RNA) where: Base-Base interactions energy: -143.596 where: short stacking energy: -67.692 Base-Backbone interact. energy: -0.070 local terms energy: -78.947794 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -134.505580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.505580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.667668 (E_RNA) where: Base-Base interactions energy: -82.589 where: short stacking energy: -39.725 Base-Backbone interact. energy: -0.246 local terms energy: -51.832291 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -4.435 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -134.442962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.442962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.536880 (E_RNA) where: Base-Base interactions energy: -82.584 where: short stacking energy: -38.381 Base-Backbone interact. energy: -0.066 local terms energy: -51.887440 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -117.884435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.884435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.171308 (E_RNA) where: Base-Base interactions energy: -59.464 where: short stacking energy: -25.835 Base-Backbone interact. energy: -0.079 local terms energy: -58.628212 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -5.103 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -253.816484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.816484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.859608 (E_RNA) where: Base-Base interactions energy: -167.496 where: short stacking energy: -73.422 Base-Backbone interact. energy: -0.212 local terms energy: -86.151821 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -253.610943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.610943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.613528 (E_RNA) where: Base-Base interactions energy: -164.890 where: short stacking energy: -71.069 Base-Backbone interact. energy: -0.058 local terms energy: -88.665472 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -245.765830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.765830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.779685 (E_RNA) where: Base-Base interactions energy: -165.435 where: short stacking energy: -73.476 Base-Backbone interact. energy: -0.009 local terms energy: -80.336205 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -243.620496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.620496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.678467 (E_RNA) where: Base-Base interactions energy: -159.874 where: short stacking energy: -70.518 Base-Backbone interact. energy: -0.937 local terms energy: -82.867705 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -244.429030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.429030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.429030 (E_RNA) where: Base-Base interactions energy: -161.074 where: short stacking energy: -69.732 Base-Backbone interact. energy: -1.436 local terms energy: -81.918519 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -241.506646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.506646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.529683 (E_RNA) where: Base-Base interactions energy: -165.665 where: short stacking energy: -67.870 Base-Backbone interact. energy: -0.437 local terms energy: -75.427113 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -160.707151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.707151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.707151 (E_RNA) where: Base-Base interactions energy: -92.267 where: short stacking energy: -38.643 Base-Backbone interact. energy: -0.201 local terms energy: -68.238801 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -161.278105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.278105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.547252 (E_RNA) where: Base-Base interactions energy: -88.464 where: short stacking energy: -43.736 Base-Backbone interact. energy: -0.095 local terms energy: -72.988754 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -10.145 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -136.735366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.735366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.746471 (E_RNA) where: Base-Base interactions energy: -87.082 where: short stacking energy: -39.078 Base-Backbone interact. energy: -0.238 local terms energy: -49.426786 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -4.482 flat angles P-C4'-P energy: -4.430 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -130.206297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.206297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.466170 (E_RNA) where: Base-Base interactions energy: -75.735 where: short stacking energy: -37.790 Base-Backbone interact. energy: 0.930 local terms energy: -55.660436 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -245.989140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.989140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.989140 (E_RNA) where: Base-Base interactions energy: -164.934 where: short stacking energy: -74.571 Base-Backbone interact. energy: -0.021 local terms energy: -81.033924 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -252.633564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.633564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.647930 (E_RNA) where: Base-Base interactions energy: -170.718 where: short stacking energy: -75.089 Base-Backbone interact. energy: -0.339 local terms energy: -81.590221 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -250.071064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.071064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.071064 (E_RNA) where: Base-Base interactions energy: -167.411 where: short stacking energy: -70.356 Base-Backbone interact. energy: -0.217 local terms energy: -82.443058 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -243.368969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.368969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.417475 (E_RNA) where: Base-Base interactions energy: -158.508 where: short stacking energy: -71.462 Base-Backbone interact. energy: -0.260 local terms energy: -84.649588 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -238.305816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.305816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.305816 (E_RNA) where: Base-Base interactions energy: -157.421 where: short stacking energy: -66.445 Base-Backbone interact. energy: -0.043 local terms energy: -80.842097 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -227.728992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.728992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.766408 (E_RNA) where: Base-Base interactions energy: -148.624 where: short stacking energy: -57.622 Base-Backbone interact. energy: -0.714 local terms energy: -78.428584 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -149.717256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.717256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.789819 (E_RNA) where: Base-Base interactions energy: -88.938 where: short stacking energy: -37.656 Base-Backbone interact. energy: -0.228 local terms energy: -60.623439 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -10.504 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -6.901 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -145.207568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.207568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.255447 (E_RNA) where: Base-Base interactions energy: -84.208 where: short stacking energy: -42.283 Base-Backbone interact. energy: -0.146 local terms energy: -60.901489 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -2.717 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -144.858303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.858303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.858303 (E_RNA) where: Base-Base interactions energy: -91.990 where: short stacking energy: -43.318 Base-Backbone interact. energy: -1.204 local terms energy: -51.664812 where: bonds (distance) C4'-P energy: -9.091 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -131.469592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.469592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.502581 (E_RNA) where: Base-Base interactions energy: -75.629 where: short stacking energy: -39.911 Base-Backbone interact. energy: -0.165 local terms energy: -55.709112 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -260.730084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.730084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.730084 (E_RNA) where: Base-Base interactions energy: -168.408 where: short stacking energy: -74.675 Base-Backbone interact. energy: -0.241 local terms energy: -92.081690 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -258.783758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.783758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.785254 (E_RNA) where: Base-Base interactions energy: -170.336 where: short stacking energy: -74.729 Base-Backbone interact. energy: -0.290 local terms energy: -88.159418 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -23.606 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: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -252.166931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.166931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.196692 (E_RNA) where: Base-Base interactions energy: -176.756 where: short stacking energy: -73.504 Base-Backbone interact. energy: -0.159 local terms energy: -75.281954 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -248.312587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.312587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.317760 (E_RNA) where: Base-Base interactions energy: -161.792 where: short stacking energy: -69.782 Base-Backbone interact. energy: -0.003 local terms energy: -86.522695 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -236.977150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.977150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.977150 (E_RNA) where: Base-Base interactions energy: -152.736 where: short stacking energy: -67.156 Base-Backbone interact. energy: -0.001 local terms energy: -84.239748 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -156.030540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.030540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.150973 (E_RNA) where: Base-Base interactions energy: -88.600 where: short stacking energy: -44.590 Base-Backbone interact. energy: -0.655 local terms energy: -66.895289 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -187.269388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.269388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.269388 (E_RNA) where: Base-Base interactions energy: -123.248 where: short stacking energy: -47.810 Base-Backbone interact. energy: -1.270 local terms energy: -62.750749 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -8.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -151.052118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.052118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.052118 (E_RNA) where: Base-Base interactions energy: -92.207 where: short stacking energy: -37.923 Base-Backbone interact. energy: -0.688 local terms energy: -58.157145 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -3.857 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -140.394331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.394331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.623536 (E_RNA) where: Base-Base interactions energy: -79.398 where: short stacking energy: -41.871 Base-Backbone interact. energy: 0.183 local terms energy: -61.408769 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -154.606821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.606821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.606821 (E_RNA) where: Base-Base interactions energy: -93.883 where: short stacking energy: -37.686 Base-Backbone interact. energy: 0.222 local terms energy: -60.946206 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -259.041259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.041259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.041259 (E_RNA) where: Base-Base interactions energy: -172.624 where: short stacking energy: -79.628 Base-Backbone interact. energy: -0.653 local terms energy: -85.765071 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -252.130056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.130056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.130056 (E_RNA) where: Base-Base interactions energy: -167.282 where: short stacking energy: -76.130 Base-Backbone interact. energy: -0.004 local terms energy: -84.844160 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -248.652788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.652788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.673049 (E_RNA) where: Base-Base interactions energy: -166.170 where: short stacking energy: -79.109 Base-Backbone interact. energy: -0.077 local terms energy: -82.426331 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -244.106956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.106956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.106956 (E_RNA) where: Base-Base interactions energy: -162.298 where: short stacking energy: -69.966 Base-Backbone interact. energy: -0.002 local terms energy: -81.806765 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -243.186319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.186319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.225149 (E_RNA) where: Base-Base interactions energy: -160.747 where: short stacking energy: -67.633 Base-Backbone interact. energy: -0.265 local terms energy: -82.213496 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -163.637125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.637125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.637125 (E_RNA) where: Base-Base interactions energy: -97.847 where: short stacking energy: -47.524 Base-Backbone interact. energy: -0.640 local terms energy: -65.149986 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -9.595 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -162.000447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.000447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.017389 (E_RNA) where: Base-Base interactions energy: -98.211 where: short stacking energy: -51.683 Base-Backbone interact. energy: -0.326 local terms energy: -63.480930 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -12.523 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -143.994697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.994697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.009496 (E_RNA) where: Base-Base interactions energy: -81.337 where: short stacking energy: -39.590 Base-Backbone interact. energy: -0.161 local terms energy: -62.511467 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -152.945546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.945546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.993378 (E_RNA) where: Base-Base interactions energy: -93.937 where: short stacking energy: -43.121 Base-Backbone interact. energy: -0.798 local terms energy: -58.257613 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -9.627 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -131.986198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.986198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.003313 (E_RNA) where: Base-Base interactions energy: -76.341 where: short stacking energy: -34.106 Base-Backbone interact. energy: -0.085 local terms energy: -55.578152 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -9.816 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -259.085212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.085212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.085831 (E_RNA) where: Base-Base interactions energy: -170.596 where: short stacking energy: -75.555 Base-Backbone interact. energy: -0.488 local terms energy: -88.001127 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -250.772450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.772450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.772450 (E_RNA) where: Base-Base interactions energy: -169.733 where: short stacking energy: -71.100 Base-Backbone interact. energy: -0.099 local terms energy: -80.941338 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -252.420631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.420631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.503596 (E_RNA) where: Base-Base interactions energy: -168.399 where: short stacking energy: -67.975 Base-Backbone interact. energy: -0.028 local terms energy: -84.076549 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -246.010393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.010393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.017536 (E_RNA) where: Base-Base interactions energy: -172.519 where: short stacking energy: -74.402 Base-Backbone interact. energy: -0.005 local terms energy: -73.493159 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -245.073692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.073692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.073692 (E_RNA) where: Base-Base interactions energy: -171.687 where: short stacking energy: -76.163 Base-Backbone interact. energy: -0.677 local terms energy: -72.708998 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -170.455397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.455397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.455397 (E_RNA) where: Base-Base interactions energy: -99.251 where: short stacking energy: -45.027 Base-Backbone interact. energy: -1.084 local terms energy: -70.120591 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -14.023 Dist. restrs. and SS energy: -0.000 (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: 415 Temperature: 1.200000 Total energy: -174.546275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.546275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.559649 (E_RNA) where: Base-Base interactions energy: -107.216 where: short stacking energy: -43.685 Base-Backbone interact. energy: -0.139 local terms energy: -67.204149 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -132.514457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.514457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.565269 (E_RNA) where: Base-Base interactions energy: -76.162 where: short stacking energy: -35.700 Base-Backbone interact. energy: -0.147 local terms energy: -56.256306 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -2.501 tors. eta vs tors. theta energy: -6.057 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -141.755375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.755375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.755375 (E_RNA) where: Base-Base interactions energy: -89.053 where: short stacking energy: -40.051 Base-Backbone interact. energy: -0.339 local terms energy: -52.364012 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -9.628 flat angles P-C4'-P energy: -5.912 tors. eta vs tors. theta energy: -11.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -128.259413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.259413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.259413 (E_RNA) where: Base-Base interactions energy: -86.910 where: short stacking energy: -34.649 Base-Backbone interact. energy: -0.209 local terms energy: -41.140581 where: bonds (distance) C4'-P energy: -8.786 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -10.425 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -253.557359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.557359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.559418 (E_RNA) where: Base-Base interactions energy: -162.113 where: short stacking energy: -73.283 Base-Backbone interact. energy: -0.279 local terms energy: -91.167514 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -253.010264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.010264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.013433 (E_RNA) where: Base-Base interactions energy: -166.725 where: short stacking energy: -80.382 Base-Backbone interact. energy: -0.005 local terms energy: -86.283800 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -244.526393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.526393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.526393 (E_RNA) where: Base-Base interactions energy: -159.081 where: short stacking energy: -67.886 Base-Backbone interact. energy: -0.161 local terms energy: -85.284285 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -241.814755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.814755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.814755 (E_RNA) where: Base-Base interactions energy: -160.130 where: short stacking energy: -71.192 Base-Backbone interact. energy: -0.003 local terms energy: -81.681760 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -244.957686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.957686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.957686 (E_RNA) where: Base-Base interactions energy: -164.190 where: short stacking energy: -73.084 Base-Backbone interact. energy: -0.000 local terms energy: -80.767547 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -172.142109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.142109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.148853 (E_RNA) where: Base-Base interactions energy: -104.882 where: short stacking energy: -44.645 Base-Backbone interact. energy: -0.471 local terms energy: -66.795280 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -164.537783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.537783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.537783 (E_RNA) where: Base-Base interactions energy: -97.438 where: short stacking energy: -45.593 Base-Backbone interact. energy: 0.367 local terms energy: -67.466946 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -157.271930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.271930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.271930 (E_RNA) where: Base-Base interactions energy: -94.037 where: short stacking energy: -46.417 Base-Backbone interact. energy: -0.842 local terms energy: -62.393051 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -10.085 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -10.791 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -135.642830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.642830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.686986 (E_RNA) where: Base-Base interactions energy: -77.911 where: short stacking energy: -33.122 Base-Backbone interact. energy: -0.884 local terms energy: -56.891208 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -1.757 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -145.692002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.692002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.821468 (E_RNA) where: Base-Base interactions energy: -92.668 where: short stacking energy: -47.633 Base-Backbone interact. energy: -0.002 local terms energy: -54.152331 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -8.454 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -256.212281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.212281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.212281 (E_RNA) where: Base-Base interactions energy: -166.606 where: short stacking energy: -72.052 Base-Backbone interact. energy: -0.624 local terms energy: -88.982394 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -254.414733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.414733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.414733 (E_RNA) where: Base-Base interactions energy: -169.969 where: short stacking energy: -74.681 Base-Backbone interact. energy: -0.000 local terms energy: -84.445025 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -244.203457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.203457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.321810 (E_RNA) where: Base-Base interactions energy: -163.085 where: short stacking energy: -70.647 Base-Backbone interact. energy: -0.067 local terms energy: -81.170149 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -242.606748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.606748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.621292 (E_RNA) where: Base-Base interactions energy: -160.118 where: short stacking energy: -62.826 Base-Backbone interact. energy: -0.016 local terms energy: -82.487620 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -19.394 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -242.201907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.201907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.302916 (E_RNA) where: Base-Base interactions energy: -163.434 where: short stacking energy: -73.198 Base-Backbone interact. energy: -0.004 local terms energy: -78.865670 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -204.923675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.923675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.954134 (E_RNA) where: Base-Base interactions energy: -133.125 where: short stacking energy: -59.884 Base-Backbone interact. energy: -0.394 local terms energy: -71.434424 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -12.205 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -150.913755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.913755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.914035 (E_RNA) where: Base-Base interactions energy: -89.512 where: short stacking energy: -42.448 Base-Backbone interact. energy: -0.141 local terms energy: -61.260805 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -150.476719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.476719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.558224 (E_RNA) where: Base-Base interactions energy: -92.478 where: short stacking energy: -37.469 Base-Backbone interact. energy: -0.187 local terms energy: -57.893410 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -141.444643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.444643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.460606 (E_RNA) where: Base-Base interactions energy: -79.292 where: short stacking energy: -39.116 Base-Backbone interact. energy: -0.891 local terms energy: -61.277756 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -11.272 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -133.627730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.627730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.627730 (E_RNA) where: Base-Base interactions energy: -72.300 where: short stacking energy: -39.683 Base-Backbone interact. energy: -0.528 local terms energy: -60.799199 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -263.562786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.562786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.562786 (E_RNA) where: Base-Base interactions energy: -168.645 where: short stacking energy: -77.567 Base-Backbone interact. energy: -0.279 local terms energy: -94.638199 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -254.764540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.764540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.764540 (E_RNA) where: Base-Base interactions energy: -174.337 where: short stacking energy: -80.133 Base-Backbone interact. energy: -0.015 local terms energy: -80.412711 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -247.642444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.642444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.642444 (E_RNA) where: Base-Base interactions energy: -168.545 where: short stacking energy: -73.562 Base-Backbone interact. energy: -1.205 local terms energy: -77.891991 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -236.545078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.545078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.545078 (E_RNA) where: Base-Base interactions energy: -156.014 where: short stacking energy: -69.612 Base-Backbone interact. energy: -0.400 local terms energy: -80.130814 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -232.606920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.606920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.609333 (E_RNA) where: Base-Base interactions energy: -147.266 where: short stacking energy: -60.774 Base-Backbone interact. energy: -0.926 local terms energy: -84.418180 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -195.285451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.285451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.285451 (E_RNA) where: Base-Base interactions energy: -125.890 where: short stacking energy: -53.046 Base-Backbone interact. energy: -0.464 local terms energy: -68.930895 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -160.022596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.022596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.039777 (E_RNA) where: Base-Base interactions energy: -96.424 where: short stacking energy: -54.633 Base-Backbone interact. energy: -0.712 local terms energy: -62.903548 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -9.604 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -147.661525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.661525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.698650 (E_RNA) where: Base-Base interactions energy: -84.277 where: short stacking energy: -45.455 Base-Backbone interact. energy: -0.116 local terms energy: -63.306105 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -8.956 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -170.229509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.229509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.247810 (E_RNA) where: Base-Base interactions energy: -103.388 where: short stacking energy: -47.552 Base-Backbone interact. energy: -0.419 local terms energy: -66.441192 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -141.069968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.069968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.073687 (E_RNA) where: Base-Base interactions energy: -75.359 where: short stacking energy: -32.543 Base-Backbone interact. energy: -0.098 local terms energy: -65.616616 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -255.361338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.361338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.363658 (E_RNA) where: Base-Base interactions energy: -161.660 where: short stacking energy: -69.647 Base-Backbone interact. energy: -0.747 local terms energy: -92.956747 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -254.326427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.326427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.424420 (E_RNA) where: Base-Base interactions energy: -168.350 where: short stacking energy: -76.698 Base-Backbone interact. energy: -0.008 local terms energy: -86.066234 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -252.328534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.328534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.328534 (E_RNA) where: Base-Base interactions energy: -169.778 where: short stacking energy: -72.061 Base-Backbone interact. energy: -0.357 local terms energy: -82.193616 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -248.551922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.551922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.551922 (E_RNA) where: Base-Base interactions energy: -166.922 where: short stacking energy: -72.294 Base-Backbone interact. energy: -0.003 local terms energy: -81.627526 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -234.839231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.839231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.031786 (E_RNA) where: Base-Base interactions energy: -153.919 where: short stacking energy: -63.820 Base-Backbone interact. energy: 0.127 local terms energy: -81.239926 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -169.671566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.671566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.713503 (E_RNA) where: Base-Base interactions energy: -107.956 where: short stacking energy: -51.677 Base-Backbone interact. energy: -1.159 local terms energy: -60.598229 where: bonds (distance) C4'-P energy: -8.652 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -170.325785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.325785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.325785 (E_RNA) where: Base-Base interactions energy: -106.947 where: short stacking energy: -36.183 Base-Backbone interact. energy: 0.937 local terms energy: -64.316146 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -8.049 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -144.469481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.469481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.479989 (E_RNA) where: Base-Base interactions energy: -85.925 where: short stacking energy: -34.745 Base-Backbone interact. energy: -0.483 local terms energy: -58.071952 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -8.674 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -144.287303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.287303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.342045 (E_RNA) where: Base-Base interactions energy: -89.121 where: short stacking energy: -42.586 Base-Backbone interact. energy: -0.263 local terms energy: -54.957868 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -4.755 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -135.176015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.176015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.208209 (E_RNA) where: Base-Base interactions energy: -76.432 where: short stacking energy: -36.572 Base-Backbone interact. energy: -0.213 local terms energy: -58.563257 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -256.770037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.770037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.817031 (E_RNA) where: Base-Base interactions energy: -170.966 where: short stacking energy: -76.153 Base-Backbone interact. energy: -0.771 local terms energy: -85.079982 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -246.718628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.718628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.718628 (E_RNA) where: Base-Base interactions energy: -158.118 where: short stacking energy: -63.955 Base-Backbone interact. energy: -0.004 local terms energy: -88.595859 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -258.271763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.271763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.382584 (E_RNA) where: Base-Base interactions energy: -174.126 where: short stacking energy: -78.561 Base-Backbone interact. energy: -0.016 local terms energy: -84.240809 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -242.287044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.287044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.317369 (E_RNA) where: Base-Base interactions energy: -156.899 where: short stacking energy: -67.494 Base-Backbone interact. energy: -0.001 local terms energy: -85.417250 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -239.517568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.517568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.544358 (E_RNA) where: Base-Base interactions energy: -157.347 where: short stacking energy: -70.711 Base-Backbone interact. energy: -0.002 local terms energy: -82.195663 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -151.374983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.374983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.374983 (E_RNA) where: Base-Base interactions energy: -90.964 where: short stacking energy: -41.731 Base-Backbone interact. energy: 1.388 local terms energy: -61.799605 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -157.701149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.701149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.714012 (E_RNA) where: Base-Base interactions energy: -89.406 where: short stacking energy: -39.089 Base-Backbone interact. energy: -0.094 local terms energy: -68.214301 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -11.565 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -157.582279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.582279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.793016 (E_RNA) where: Base-Base interactions energy: -103.227 where: short stacking energy: -47.963 Base-Backbone interact. energy: -0.087 local terms energy: -54.478329 where: bonds (distance) C4'-P energy: -8.610 bonds (distance) P-C4' energy: -8.437 flat angles C4'-P-C4' energy: -10.075 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -141.469135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.469135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.582298 (E_RNA) where: Base-Base interactions energy: -87.424 where: short stacking energy: -47.839 Base-Backbone interact. energy: -0.095 local terms energy: -54.063579 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -134.931059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.931059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.958745 (E_RNA) where: Base-Base interactions energy: -83.306 where: short stacking energy: -30.487 Base-Backbone interact. energy: -0.547 local terms energy: -51.105534 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -8.929 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -2.199 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -253.076985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.076985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.090593 (E_RNA) where: Base-Base interactions energy: -170.505 where: short stacking energy: -76.837 Base-Backbone interact. energy: -0.007 local terms energy: -82.578630 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -253.533777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.533777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.553378 (E_RNA) where: Base-Base interactions energy: -165.263 where: short stacking energy: -76.260 Base-Backbone interact. energy: -0.002 local terms energy: -88.288882 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -251.672812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.672812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.672812 (E_RNA) where: Base-Base interactions energy: -165.278 where: short stacking energy: -72.384 Base-Backbone interact. energy: -1.349 local terms energy: -85.045451 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -239.281026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.281026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.281026 (E_RNA) where: Base-Base interactions energy: -166.425 where: short stacking energy: -67.710 Base-Backbone interact. energy: -0.046 local terms energy: -72.810242 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -233.359127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.359127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.377202 (E_RNA) where: Base-Base interactions energy: -156.339 where: short stacking energy: -61.063 Base-Backbone interact. energy: -0.133 local terms energy: -76.905627 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -151.923934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.923934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.957599 (E_RNA) where: Base-Base interactions energy: -89.847 where: short stacking energy: -47.867 Base-Backbone interact. energy: -0.207 local terms energy: -61.902836 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -156.681645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.681645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.698155 (E_RNA) where: Base-Base interactions energy: -100.489 where: short stacking energy: -46.738 Base-Backbone interact. energy: -0.979 local terms energy: -55.229697 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -11.906 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -136.744303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.744303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.829719 (E_RNA) where: Base-Base interactions energy: -78.043 where: short stacking energy: -40.866 Base-Backbone interact. energy: -0.076 local terms energy: -58.710959 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -9.515 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -140.457488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.457488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.799375 (E_RNA) where: Base-Base interactions energy: -81.968 where: short stacking energy: -46.619 Base-Backbone interact. energy: -0.971 local terms energy: -57.860655 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -3.175 tors. eta vs tors. theta energy: -11.514 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -166.186386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.186386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.254188 (E_RNA) where: Base-Base interactions energy: -114.070 where: short stacking energy: -41.245 Base-Backbone interact. energy: -0.215 local terms energy: -51.969297 where: bonds (distance) C4'-P energy: -8.519 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -259.418609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.418609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.418876 (E_RNA) where: Base-Base interactions energy: -166.798 where: short stacking energy: -72.694 Base-Backbone interact. energy: -1.077 local terms energy: -91.543512 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -248.747968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.747968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.770216 (E_RNA) where: Base-Base interactions energy: -167.752 where: short stacking energy: -74.109 Base-Backbone interact. energy: -0.003 local terms energy: -81.014637 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -247.439068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.439068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.519102 (E_RNA) where: Base-Base interactions energy: -155.903 where: short stacking energy: -68.482 Base-Backbone interact. energy: -0.006 local terms energy: -91.610498 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -246.715899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.715899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.725401 (E_RNA) where: Base-Base interactions energy: -166.568 where: short stacking energy: -70.792 Base-Backbone interact. energy: -0.043 local terms energy: -80.114030 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -233.906941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.906941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.906941 (E_RNA) where: Base-Base interactions energy: -154.745 where: short stacking energy: -65.574 Base-Backbone interact. energy: -0.224 local terms energy: -78.937597 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -159.313327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.313327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.418285 (E_RNA) where: Base-Base interactions energy: -90.744 where: short stacking energy: -34.419 Base-Backbone interact. energy: -0.278 local terms energy: -68.396580 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -184.680404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.680404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.687212 (E_RNA) where: Base-Base interactions energy: -117.320 where: short stacking energy: -53.334 Base-Backbone interact. energy: -0.038 local terms energy: -67.329024 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -10.767 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -159.820259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.820259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.941997 (E_RNA) where: Base-Base interactions energy: -93.321 where: short stacking energy: -43.995 Base-Backbone interact. energy: -0.214 local terms energy: -66.407432 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -9.486 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -150.615635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.615635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.644082 (E_RNA) where: Base-Base interactions energy: -93.670 where: short stacking energy: -34.916 Base-Backbone interact. energy: 0.084 local terms energy: -57.058246 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -5.252 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -139.081530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.081530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.081530 (E_RNA) where: Base-Base interactions energy: -86.561 where: short stacking energy: -36.811 Base-Backbone interact. energy: -0.412 local terms energy: -52.108791 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -5.865 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -257.618316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.618316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.628756 (E_RNA) where: Base-Base interactions energy: -174.461 where: short stacking energy: -82.434 Base-Backbone interact. energy: -0.122 local terms energy: -83.045883 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -252.812404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.812404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.895300 (E_RNA) where: Base-Base interactions energy: -163.929 where: short stacking energy: -74.747 Base-Backbone interact. energy: -0.311 local terms energy: -88.656044 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -251.996442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.996442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.197811 (E_RNA) where: Base-Base interactions energy: -170.356 where: short stacking energy: -79.096 Base-Backbone interact. energy: -0.002 local terms energy: -81.840116 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -23.385 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -245.552613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.552613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.563432 (E_RNA) where: Base-Base interactions energy: -162.628 where: short stacking energy: -70.791 Base-Backbone interact. energy: -0.440 local terms energy: -82.495806 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -239.438128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.438128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.491606 (E_RNA) where: Base-Base interactions energy: -154.800 where: short stacking energy: -70.501 Base-Backbone interact. energy: -0.018 local terms energy: -84.674014 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -158.616223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.616223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.658571 (E_RNA) where: Base-Base interactions energy: -94.828 where: short stacking energy: -48.639 Base-Backbone interact. energy: -0.253 local terms energy: -63.577862 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -161.171150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.171150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.399971 (E_RNA) where: Base-Base interactions energy: -96.763 where: short stacking energy: -46.360 Base-Backbone interact. energy: 0.183 local terms energy: -64.820431 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -1.863 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -147.192636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.192636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.212614 (E_RNA) where: Base-Base interactions energy: -88.522 where: short stacking energy: -36.237 Base-Backbone interact. energy: -1.285 local terms energy: -57.405660 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -132.194294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.194294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.247900 (E_RNA) where: Base-Base interactions energy: -80.020 where: short stacking energy: -33.927 Base-Backbone interact. energy: -0.358 local terms energy: -51.870089 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -134.368585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.368585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.426567 (E_RNA) where: Base-Base interactions energy: -72.259 where: short stacking energy: -35.605 Base-Backbone interact. energy: -0.466 local terms energy: -61.701212 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -256.472023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.472023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.472023 (E_RNA) where: Base-Base interactions energy: -172.244 where: short stacking energy: -73.811 Base-Backbone interact. energy: -0.155 local terms energy: -84.073613 where: bonds (distance) C4'-P energy: -9.091 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -251.248806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.248806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.248806 (E_RNA) where: Base-Base interactions energy: -164.486 where: short stacking energy: -72.553 Base-Backbone interact. energy: -0.015 local terms energy: -86.748186 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -245.977682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.977682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.977682 (E_RNA) where: Base-Base interactions energy: -164.179 where: short stacking energy: -72.833 Base-Backbone interact. energy: -0.001 local terms energy: -81.797278 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -243.270434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.270434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.270434 (E_RNA) where: Base-Base interactions energy: -161.041 where: short stacking energy: -69.494 Base-Backbone interact. energy: -0.018 local terms energy: -82.211178 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -244.035177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.035177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.035177 (E_RNA) where: Base-Base interactions energy: -155.872 where: short stacking energy: -63.970 Base-Backbone interact. energy: -0.914 local terms energy: -87.249030 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -160.990888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.990888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.218626 (E_RNA) where: Base-Base interactions energy: -100.387 where: short stacking energy: -43.959 Base-Backbone interact. energy: 0.555 local terms energy: -61.387235 where: bonds (distance) C4'-P energy: -9.085 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -11.764 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -161.721903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.721903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.790671 (E_RNA) where: Base-Base interactions energy: -94.650 where: short stacking energy: -41.563 Base-Backbone interact. energy: -0.516 local terms energy: -66.625142 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -10.928 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -147.189503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.189503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.243097 (E_RNA) where: Base-Base interactions energy: -92.503 where: short stacking energy: -51.440 Base-Backbone interact. energy: -0.212 local terms energy: -54.527734 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -10.390 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -159.493032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.493032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.629642 (E_RNA) where: Base-Base interactions energy: -103.353 where: short stacking energy: -41.501 Base-Backbone interact. energy: -0.275 local terms energy: -56.002042 where: bonds (distance) C4'-P energy: -6.851 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -122.908985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.908985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.960811 (E_RNA) where: Base-Base interactions energy: -67.190 where: short stacking energy: -34.041 Base-Backbone interact. energy: -0.030 local terms energy: -55.741250 where: bonds (distance) C4'-P energy: -10.636 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -263.041069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.041069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.042743 (E_RNA) where: Base-Base interactions energy: -174.117 where: short stacking energy: -76.238 Base-Backbone interact. energy: -0.041 local terms energy: -88.884868 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -248.404192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.404192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.570977 (E_RNA) where: Base-Base interactions energy: -168.439 where: short stacking energy: -74.128 Base-Backbone interact. energy: -0.994 local terms energy: -79.137727 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -248.480834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.480834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.507852 (E_RNA) where: Base-Base interactions energy: -169.163 where: short stacking energy: -68.398 Base-Backbone interact. energy: -0.027 local terms energy: -79.318761 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -239.789018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.789018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.789018 (E_RNA) where: Base-Base interactions energy: -167.923 where: short stacking energy: -74.904 Base-Backbone interact. energy: -0.725 local terms energy: -71.140352 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -3.521 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -234.136702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.136702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.198598 (E_RNA) where: Base-Base interactions energy: -160.828 where: short stacking energy: -64.314 Base-Backbone interact. energy: -0.001 local terms energy: -73.368916 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -169.702882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.702882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.730532 (E_RNA) where: Base-Base interactions energy: -104.119 where: short stacking energy: -51.743 Base-Backbone interact. energy: -0.675 local terms energy: -64.936577 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -13.562 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -170.152919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.152919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.206032 (E_RNA) where: Base-Base interactions energy: -95.234 where: short stacking energy: -51.174 Base-Backbone interact. energy: -0.178 local terms energy: -74.793306 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -144.693246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.693246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.693246 (E_RNA) where: Base-Base interactions energy: -83.575 where: short stacking energy: -42.690 Base-Backbone interact. energy: -0.287 local terms energy: -60.831707 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -12.854 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -136.895384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.895384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.146550 (E_RNA) where: Base-Base interactions energy: -75.735 where: short stacking energy: -33.165 Base-Backbone interact. energy: -0.122 local terms energy: -61.289627 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -136.713503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.713503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.730107 (E_RNA) where: Base-Base interactions energy: -78.732 where: short stacking energy: -39.347 Base-Backbone interact. energy: -0.012 local terms energy: -57.985280 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -6.567 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -259.100128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.100128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.125107 (E_RNA) where: Base-Base interactions energy: -177.621 where: short stacking energy: -78.790 Base-Backbone interact. energy: -0.772 local terms energy: -80.731975 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -21.839 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: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -259.292473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.292473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.292473 (E_RNA) where: Base-Base interactions energy: -172.717 where: short stacking energy: -73.054 Base-Backbone interact. energy: -0.335 local terms energy: -86.240614 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -254.047270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.047270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.091762 (E_RNA) where: Base-Base interactions energy: -172.167 where: short stacking energy: -75.244 Base-Backbone interact. energy: -0.054 local terms energy: -81.871274 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -242.940667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.940667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.941331 (E_RNA) where: Base-Base interactions energy: -158.361 where: short stacking energy: -66.417 Base-Backbone interact. energy: -0.047 local terms energy: -84.533267 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -235.918178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.918178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.978507 (E_RNA) where: Base-Base interactions energy: -162.789 where: short stacking energy: -73.639 Base-Backbone interact. energy: -0.001 local terms energy: -73.189151 where: bonds (distance) C4'-P energy: -9.169 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -174.268947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.268947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.268947 (E_RNA) where: Base-Base interactions energy: -103.870 where: short stacking energy: -52.455 Base-Backbone interact. energy: 0.602 local terms energy: -71.001244 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -153.032196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.032196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.234329 (E_RNA) where: Base-Base interactions energy: -86.255 where: short stacking energy: -47.943 Base-Backbone interact. energy: 0.008 local terms energy: -66.987217 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -12.065 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -140.287911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.287911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.302545 (E_RNA) where: Base-Base interactions energy: -78.546 where: short stacking energy: -36.277 Base-Backbone interact. energy: -0.146 local terms energy: -61.610680 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: 0.362 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -131.696962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.696962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.748168 (E_RNA) where: Base-Base interactions energy: -78.743 where: short stacking energy: -39.483 Base-Backbone interact. energy: -0.060 local terms energy: -52.945162 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -9.552 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -137.280459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.280459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.523979 (E_RNA) where: Base-Base interactions energy: -80.972 where: short stacking energy: -35.059 Base-Backbone interact. energy: -0.370 local terms energy: -56.182382 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -259.380952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.380952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.380952 (E_RNA) where: Base-Base interactions energy: -168.739 where: short stacking energy: -73.271 Base-Backbone interact. energy: -0.069 local terms energy: -90.572469 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -250.019805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.019805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.063562 (E_RNA) where: Base-Base interactions energy: -176.226 where: short stacking energy: -74.110 Base-Backbone interact. energy: -0.100 local terms energy: -73.737613 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -247.741555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.741555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.741555 (E_RNA) where: Base-Base interactions energy: -169.730 where: short stacking energy: -74.922 Base-Backbone interact. energy: -0.099 local terms energy: -77.913097 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -244.656026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.656026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.656597 (E_RNA) where: Base-Base interactions energy: -159.905 where: short stacking energy: -66.445 Base-Backbone interact. energy: -0.927 local terms energy: -83.824818 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -232.615785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.615785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.615785 (E_RNA) where: Base-Base interactions energy: -155.103 where: short stacking energy: -66.479 Base-Backbone interact. energy: -0.778 local terms energy: -76.734986 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -176.316185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.316185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.325214 (E_RNA) where: Base-Base interactions energy: -102.982 where: short stacking energy: -50.947 Base-Backbone interact. energy: -0.685 local terms energy: -72.657647 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -162.187307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.187307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.299391 (E_RNA) where: Base-Base interactions energy: -99.085 where: short stacking energy: -50.916 Base-Backbone interact. energy: -0.797 local terms energy: -62.417361 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -147.501320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.501320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.533304 (E_RNA) where: Base-Base interactions energy: -81.682 where: short stacking energy: -44.732 Base-Backbone interact. energy: -0.019 local terms energy: -65.832132 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -3.630 tors. eta vs tors. theta energy: -14.161 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -146.775184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.775184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.809695 (E_RNA) where: Base-Base interactions energy: -88.635 where: short stacking energy: -34.438 Base-Backbone interact. energy: -0.165 local terms energy: -58.009529 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -4.785 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -140.528391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.528391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.601745 (E_RNA) where: Base-Base interactions energy: -79.581 where: short stacking energy: -45.231 Base-Backbone interact. energy: 0.627 local terms energy: -61.647563 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -2.860 tors. eta vs tors. theta energy: -10.335 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -258.700772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.700772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.734795 (E_RNA) where: Base-Base interactions energy: -168.227 where: short stacking energy: -71.189 Base-Backbone interact. energy: -0.021 local terms energy: -90.487011 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -249.141653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.141653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.226893 (E_RNA) where: Base-Base interactions energy: -165.368 where: short stacking energy: -73.949 Base-Backbone interact. energy: -0.420 local terms energy: -83.439530 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -260.011758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.011758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.118586 (E_RNA) where: Base-Base interactions energy: -168.039 where: short stacking energy: -75.581 Base-Backbone interact. energy: -0.008 local terms energy: -92.071698 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -24.493 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: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -245.045627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.045627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.067380 (E_RNA) where: Base-Base interactions energy: -155.645 where: short stacking energy: -74.473 Base-Backbone interact. energy: -0.791 local terms energy: -88.631390 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -163.817848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.817848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.885329 (E_RNA) where: Base-Base interactions energy: -105.166 where: short stacking energy: -48.662 Base-Backbone interact. energy: -0.094 local terms energy: -58.625427 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -9.956 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -13.609 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -229.314023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.314023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.424911 (E_RNA) where: Base-Base interactions energy: -153.529 where: short stacking energy: -67.888 Base-Backbone interact. energy: -0.127 local terms energy: -75.769283 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -168.869730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.869730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.982350 (E_RNA) where: Base-Base interactions energy: -102.197 where: short stacking energy: -53.700 Base-Backbone interact. energy: 0.494 local terms energy: -67.279363 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -10.690 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -11.829 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -151.585155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.585155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.684737 (E_RNA) where: Base-Base interactions energy: -89.369 where: short stacking energy: -47.923 Base-Backbone interact. energy: 1.413 local terms energy: -63.729482 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -9.323 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -141.495237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.495237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.495237 (E_RNA) where: Base-Base interactions energy: -88.953 where: short stacking energy: -34.376 Base-Backbone interact. energy: -0.187 local terms energy: -52.356119 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -5.619 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -138.508617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.508617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.508617 (E_RNA) where: Base-Base interactions energy: -84.607 where: short stacking energy: -35.055 Base-Backbone interact. energy: -0.823 local terms energy: -53.078965 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -12.764 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -6.478 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -257.996445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.996445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.009846 (E_RNA) where: Base-Base interactions energy: -173.928 where: short stacking energy: -75.085 Base-Backbone interact. energy: -0.271 local terms energy: -83.810897 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -249.098452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.098452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.102994 (E_RNA) where: Base-Base interactions energy: -169.415 where: short stacking energy: -78.367 Base-Backbone interact. energy: -1.309 local terms energy: -78.378869 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -248.710328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.710328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.726446 (E_RNA) where: Base-Base interactions energy: -167.539 where: short stacking energy: -77.483 Base-Backbone interact. energy: 1.651 local terms energy: -82.838883 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -241.916607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.916607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.931729 (E_RNA) where: Base-Base interactions energy: -159.271 where: short stacking energy: -67.551 Base-Backbone interact. energy: -0.789 local terms energy: -81.872311 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -168.772148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.772148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.796690 (E_RNA) where: Base-Base interactions energy: -103.296 where: short stacking energy: -48.613 Base-Backbone interact. energy: 1.505 local terms energy: -67.006325 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -12.278 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -190.384463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.384463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.384463 (E_RNA) where: Base-Base interactions energy: -126.454 where: short stacking energy: -51.134 Base-Backbone interact. energy: 0.152 local terms energy: -64.082552 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -146.906904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.906904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.921274 (E_RNA) where: Base-Base interactions energy: -89.370 where: short stacking energy: -42.680 Base-Backbone interact. energy: 0.266 local terms energy: -57.817354 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -151.678785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.678785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.736695 (E_RNA) where: Base-Base interactions energy: -84.547 where: short stacking energy: -50.979 Base-Backbone interact. energy: 0.264 local terms energy: -67.453995 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -152.390964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.390964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.649745 (E_RNA) where: Base-Base interactions energy: -97.082 where: short stacking energy: -42.156 Base-Backbone interact. energy: 0.599 local terms energy: -56.167285 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -3.496 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -144.010428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.010428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.289637 (E_RNA) where: Base-Base interactions energy: -83.479 where: short stacking energy: -51.270 Base-Backbone interact. energy: -0.251 local terms energy: -60.559758 where: bonds (distance) C4'-P energy: -7.885 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -14.628 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: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -260.422165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.422165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.422165 (E_RNA) where: Base-Base interactions energy: -171.482 where: short stacking energy: -76.012 Base-Backbone interact. energy: -0.095 local terms energy: -88.845635 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -24.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -253.924771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.924771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.940025 (E_RNA) where: Base-Base interactions energy: -165.361 where: short stacking energy: -74.131 Base-Backbone interact. energy: -0.003 local terms energy: -88.575974 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -246.778626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.778626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.807356 (E_RNA) where: Base-Base interactions energy: -170.327 where: short stacking energy: -68.765 Base-Backbone interact. energy: -0.060 local terms energy: -76.420371 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -247.355883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.355883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.355883 (E_RNA) where: Base-Base interactions energy: -167.961 where: short stacking energy: -68.680 Base-Backbone interact. energy: -0.391 local terms energy: -79.004163 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -189.101321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.101321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.118891 (E_RNA) where: Base-Base interactions energy: -119.840 where: short stacking energy: -59.172 Base-Backbone interact. energy: -0.598 local terms energy: -68.680256 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -167.031265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.031265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.031265 (E_RNA) where: Base-Base interactions energy: -97.575 where: short stacking energy: -46.698 Base-Backbone interact. energy: -0.118 local terms energy: -69.338435 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -151.578609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.578609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.578609 (E_RNA) where: Base-Base interactions energy: -80.508 where: short stacking energy: -37.254 Base-Backbone interact. energy: -0.151 local terms energy: -70.919798 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -12.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -148.897046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.897046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.897046 (E_RNA) where: Base-Base interactions energy: -93.764 where: short stacking energy: -40.900 Base-Backbone interact. energy: -0.810 local terms energy: -54.323262 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -154.641196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.641196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.727494 (E_RNA) where: Base-Base interactions energy: -83.286 where: short stacking energy: -48.256 Base-Backbone interact. energy: -0.124 local terms energy: -71.317954 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -134.427614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.427614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.505820 (E_RNA) where: Base-Base interactions energy: -81.650 where: short stacking energy: -38.940 Base-Backbone interact. energy: -1.035 local terms energy: -51.821271 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -8.211 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -249.716188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.716188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.716204 (E_RNA) where: Base-Base interactions energy: -169.296 where: short stacking energy: -68.769 Base-Backbone interact. energy: -0.221 local terms energy: -80.199679 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -254.812252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.812252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.812252 (E_RNA) where: Base-Base interactions energy: -169.554 where: short stacking energy: -77.615 Base-Backbone interact. energy: -0.015 local terms energy: -85.243057 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -249.947793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.947793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.956747 (E_RNA) where: Base-Base interactions energy: -163.974 where: short stacking energy: -66.493 Base-Backbone interact. energy: -0.001 local terms energy: -85.982327 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -176.627445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.627445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.676003 (E_RNA) where: Base-Base interactions energy: -101.887 where: short stacking energy: -45.474 Base-Backbone interact. energy: -0.311 local terms energy: -74.478049 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -13.392 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -225.901324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.901324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.934903 (E_RNA) where: Base-Base interactions energy: -147.617 where: short stacking energy: -62.949 Base-Backbone interact. energy: -0.017 local terms energy: -78.300715 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -167.072289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.072289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.195111 (E_RNA) where: Base-Base interactions energy: -100.934 where: short stacking energy: -36.660 Base-Backbone interact. energy: -1.235 local terms energy: -65.025671 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -8.144 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: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -156.715223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.715223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.742734 (E_RNA) where: Base-Base interactions energy: -91.357 where: short stacking energy: -47.374 Base-Backbone interact. energy: -0.085 local terms energy: -65.301385 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -167.594006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.594006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.632113 (E_RNA) where: Base-Base interactions energy: -104.334 where: short stacking energy: -38.259 Base-Backbone interact. energy: -0.020 local terms energy: -63.277788 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -10.377 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -148.891232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.891232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.894894 (E_RNA) where: Base-Base interactions energy: -81.752 where: short stacking energy: -40.789 Base-Backbone interact. energy: -0.448 local terms energy: -66.694889 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -135.175796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.175796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.219122 (E_RNA) where: Base-Base interactions energy: -71.764 where: short stacking energy: -27.820 Base-Backbone interact. energy: 0.783 local terms energy: -64.237710 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -255.427123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.427123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.482907 (E_RNA) where: Base-Base interactions energy: -169.650 where: short stacking energy: -74.119 Base-Backbone interact. energy: -0.641 local terms energy: -85.192125 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -251.099441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.099441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.145047 (E_RNA) where: Base-Base interactions energy: -170.433 where: short stacking energy: -75.893 Base-Backbone interact. energy: -0.030 local terms energy: -80.682185 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -250.407056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.407056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.439337 (E_RNA) where: Base-Base interactions energy: -162.660 where: short stacking energy: -69.024 Base-Backbone interact. energy: -0.177 local terms energy: -87.601854 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -202.598974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.598974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.611424 (E_RNA) where: Base-Base interactions energy: -127.233 where: short stacking energy: -59.830 Base-Backbone interact. energy: -1.142 local terms energy: -74.236466 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -9.956 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -205.595871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.595871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.595871 (E_RNA) where: Base-Base interactions energy: -134.448 where: short stacking energy: -59.664 Base-Backbone interact. energy: -0.189 local terms energy: -70.958926 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -168.332591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.332591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.408637 (E_RNA) where: Base-Base interactions energy: -106.194 where: short stacking energy: -52.559 Base-Backbone interact. energy: -0.678 local terms energy: -61.536413 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -159.469090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.469090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.814837 (E_RNA) where: Base-Base interactions energy: -97.487 where: short stacking energy: -39.837 Base-Backbone interact. energy: -0.101 local terms energy: -62.226823 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -10.956 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -141.130022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.130022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.205960 (E_RNA) where: Base-Base interactions energy: -82.282 where: short stacking energy: -42.288 Base-Backbone interact. energy: -0.225 local terms energy: -58.698886 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: -10.153 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -116.701336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.701336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.839499 (E_RNA) where: Base-Base interactions energy: -74.877 where: short stacking energy: -23.280 Base-Backbone interact. energy: -0.343 local terms energy: -41.619220 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -10.104 flat angles P-C4'-P energy: -1.864 tors. eta vs tors. theta energy: -0.487 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -138.916109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.916109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.926123 (E_RNA) where: Base-Base interactions energy: -85.822 where: short stacking energy: -39.965 Base-Backbone interact. energy: -0.056 local terms energy: -53.047496 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -9.959 flat angles C4'-P-C4' energy: -9.142 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -11.351 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -253.547419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.547419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.557178 (E_RNA) where: Base-Base interactions energy: -166.804 where: short stacking energy: -70.385 Base-Backbone interact. energy: -0.269 local terms energy: -86.484192 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -253.126029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.126029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.126029 (E_RNA) where: Base-Base interactions energy: -165.075 where: short stacking energy: -68.503 Base-Backbone interact. energy: -0.041 local terms energy: -88.010124 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -250.111869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.111869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.111869 (E_RNA) where: Base-Base interactions energy: -162.465 where: short stacking energy: -69.097 Base-Backbone interact. energy: -0.038 local terms energy: -87.608838 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -238.184410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.184410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.315537 (E_RNA) where: Base-Base interactions energy: -152.633 where: short stacking energy: -72.475 Base-Backbone interact. energy: -0.291 local terms energy: -85.392177 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -236.214688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.214688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.322556 (E_RNA) where: Base-Base interactions energy: -164.628 where: short stacking energy: -72.050 Base-Backbone interact. energy: -0.001 local terms energy: -71.694027 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -160.621471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.621471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.637148 (E_RNA) where: Base-Base interactions energy: -98.033 where: short stacking energy: -44.996 Base-Backbone interact. energy: -0.485 local terms energy: -62.119840 where: bonds (distance) C4'-P energy: -10.035 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -11.288 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -156.614381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.614381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.720806 (E_RNA) where: Base-Base interactions energy: -96.719 where: short stacking energy: -42.999 Base-Backbone interact. energy: -0.056 local terms energy: -59.945444 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -156.918998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.918998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.207377 (E_RNA) where: Base-Base interactions energy: -87.339 where: short stacking energy: -43.402 Base-Backbone interact. energy: -0.362 local terms energy: -69.506155 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -12.747 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: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -130.662463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.662463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.662463 (E_RNA) where: Base-Base interactions energy: -76.794 where: short stacking energy: -31.362 Base-Backbone interact. energy: -1.268 local terms energy: -52.600415 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -125.954994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.954994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.077942 (E_RNA) where: Base-Base interactions energy: -75.435 where: short stacking energy: -29.728 Base-Backbone interact. energy: 2.045 local terms energy: -52.687691 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -12.207 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -7.734 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -260.225738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.225738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.225738 (E_RNA) where: Base-Base interactions energy: -177.298 where: short stacking energy: -73.322 Base-Backbone interact. energy: -0.053 local terms energy: -82.874172 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -251.154252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.154252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.154252 (E_RNA) where: Base-Base interactions energy: -166.265 where: short stacking energy: -74.119 Base-Backbone interact. energy: -0.291 local terms energy: -84.598776 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -248.013469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.013469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.067304 (E_RNA) where: Base-Base interactions energy: -163.678 where: short stacking energy: -67.782 Base-Backbone interact. energy: -0.005 local terms energy: -84.384121 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -244.963054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.963054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.127318 (E_RNA) where: Base-Base interactions energy: -156.602 where: short stacking energy: -68.657 Base-Backbone interact. energy: -0.010 local terms energy: -88.514960 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -24.022 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: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -234.517778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.517778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.577474 (E_RNA) where: Base-Base interactions energy: -158.288 where: short stacking energy: -62.994 Base-Backbone interact. energy: -0.008 local terms energy: -76.282015 where: bonds (distance) C4'-P energy: -10.428 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -182.633278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.633278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.642500 (E_RNA) where: Base-Base interactions energy: -119.113 where: short stacking energy: -54.174 Base-Backbone interact. energy: -0.123 local terms energy: -63.407240 where: bonds (distance) C4'-P energy: -11.144 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -170.343164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.343164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.343164 (E_RNA) where: Base-Base interactions energy: -111.640 where: short stacking energy: -53.101 Base-Backbone interact. energy: 0.365 local terms energy: -59.068251 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -11.169 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -156.386752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.386752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.419880 (E_RNA) where: Base-Base interactions energy: -90.662 where: short stacking energy: -46.796 Base-Backbone interact. energy: -0.894 local terms energy: -64.863991 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -139.175329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.175329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.175329 (E_RNA) where: Base-Base interactions energy: -80.974 where: short stacking energy: -38.011 Base-Backbone interact. energy: -0.821 local terms energy: -57.380942 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -158.368982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.368982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.426197 (E_RNA) where: Base-Base interactions energy: -88.747 where: short stacking energy: -41.583 Base-Backbone interact. energy: -0.124 local terms energy: -69.555645 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -253.043789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.043789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.043789 (E_RNA) where: Base-Base interactions energy: -168.299 where: short stacking energy: -67.313 Base-Backbone interact. energy: -1.098 local terms energy: -83.646856 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -250.205948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.205948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.205948 (E_RNA) where: Base-Base interactions energy: -164.320 where: short stacking energy: -72.095 Base-Backbone interact. energy: -0.012 local terms energy: -85.874074 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -244.485521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.485521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.510432 (E_RNA) where: Base-Base interactions energy: -163.307 where: short stacking energy: -76.628 Base-Backbone interact. energy: -0.001 local terms energy: -81.202835 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -246.229113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.229113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.229113 (E_RNA) where: Base-Base interactions energy: -156.205 where: short stacking energy: -65.626 Base-Backbone interact. energy: -0.608 local terms energy: -89.415349 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -244.062688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.062688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.090765 (E_RNA) where: Base-Base interactions energy: -161.825 where: short stacking energy: -74.240 Base-Backbone interact. energy: -0.635 local terms energy: -81.630870 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -164.003050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.003050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.007115 (E_RNA) where: Base-Base interactions energy: -94.614 where: short stacking energy: -42.724 Base-Backbone interact. energy: -0.257 local terms energy: -69.135945 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -225.636960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.636960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.644639 (E_RNA) where: Base-Base interactions energy: -148.270 where: short stacking energy: -60.439 Base-Backbone interact. energy: -0.359 local terms energy: -77.016007 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -9.554 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -150.071138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.071138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.089572 (E_RNA) where: Base-Base interactions energy: -88.463 where: short stacking energy: -30.050 Base-Backbone interact. energy: -0.477 local terms energy: -61.149964 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -6.487 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -149.614847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.614847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.674773 (E_RNA) where: Base-Base interactions energy: -98.572 where: short stacking energy: -36.025 Base-Backbone interact. energy: -0.298 local terms energy: -50.805535 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -9.445 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -140.378827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.378827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.529537 (E_RNA) where: Base-Base interactions energy: -82.642 where: short stacking energy: -38.961 Base-Backbone interact. energy: 2.954 local terms energy: -60.841915 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -11.417 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -3.100 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -260.083062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.083062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.083062 (E_RNA) where: Base-Base interactions energy: -177.589 where: short stacking energy: -79.509 Base-Backbone interact. energy: -0.293 local terms energy: -82.200483 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -249.660337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.660337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.660337 (E_RNA) where: Base-Base interactions energy: -164.237 where: short stacking energy: -78.261 Base-Backbone interact. energy: -0.004 local terms energy: -85.420184 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -243.964937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.964937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.973533 (E_RNA) where: Base-Base interactions energy: -160.940 where: short stacking energy: -66.751 Base-Backbone interact. energy: -0.002 local terms energy: -83.031237 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -246.184614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.184614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.269493 (E_RNA) where: Base-Base interactions energy: -160.702 where: short stacking energy: -71.660 Base-Backbone interact. energy: -0.881 local terms energy: -84.686687 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -235.590010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.590010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.662841 (E_RNA) where: Base-Base interactions energy: -150.574 where: short stacking energy: -65.947 Base-Backbone interact. energy: -0.731 local terms energy: -84.358211 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -157.229062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.229062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.305806 (E_RNA) where: Base-Base interactions energy: -93.530 where: short stacking energy: -38.769 Base-Backbone interact. energy: -0.136 local terms energy: -63.640224 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -240.904311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.904311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.904311 (E_RNA) where: Base-Base interactions energy: -162.472 where: short stacking energy: -65.253 Base-Backbone interact. energy: -0.625 local terms energy: -77.807174 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -163.214320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.214320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.337910 (E_RNA) where: Base-Base interactions energy: -97.462 where: short stacking energy: -50.960 Base-Backbone interact. energy: -0.180 local terms energy: -65.695817 where: bonds (distance) C4'-P energy: -11.028 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -145.464550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.464550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.498781 (E_RNA) where: Base-Base interactions energy: -91.098 where: short stacking energy: -41.986 Base-Backbone interact. energy: -0.115 local terms energy: -54.285695 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -7.460 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -126.378857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.378857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.409355 (E_RNA) where: Base-Base interactions energy: -67.087 where: short stacking energy: -38.400 Base-Backbone interact. energy: -0.010 local terms energy: -59.313090 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -9.580 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -253.625795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.625795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.681759 (E_RNA) where: Base-Base interactions energy: -163.152 where: short stacking energy: -67.889 Base-Backbone interact. energy: -0.062 local terms energy: -90.467264 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -248.904962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.904962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.976133 (E_RNA) where: Base-Base interactions energy: -166.971 where: short stacking energy: -71.142 Base-Backbone interact. energy: -0.129 local terms energy: -81.876207 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -248.726184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.726184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.759144 (E_RNA) where: Base-Base interactions energy: -164.397 where: short stacking energy: -73.617 Base-Backbone interact. energy: -0.713 local terms energy: -83.649622 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -23.867 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -240.945351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.945351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.952107 (E_RNA) where: Base-Base interactions energy: -165.514 where: short stacking energy: -77.787 Base-Backbone interact. energy: -0.006 local terms energy: -75.432207 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -235.429241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.429241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.444425 (E_RNA) where: Base-Base interactions energy: -157.030 where: short stacking energy: -66.316 Base-Backbone interact. energy: -0.000 local terms energy: -78.413996 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -229.920330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.920330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.920330 (E_RNA) where: Base-Base interactions energy: -154.401 where: short stacking energy: -64.650 Base-Backbone interact. energy: -0.003 local terms energy: -75.515941 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -154.951600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.951600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.981910 (E_RNA) where: Base-Base interactions energy: -84.196 where: short stacking energy: -42.598 Base-Backbone interact. energy: -0.255 local terms energy: -70.531622 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -10.601 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -156.780779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.780779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.867047 (E_RNA) where: Base-Base interactions energy: -91.456 where: short stacking energy: -43.801 Base-Backbone interact. energy: -0.350 local terms energy: -65.060174 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -138.720063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.720063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.729068 (E_RNA) where: Base-Base interactions energy: -80.885 where: short stacking energy: -36.469 Base-Backbone interact. energy: -0.933 local terms energy: -56.910891 where: bonds (distance) C4'-P energy: -6.342 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -139.301620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.301620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.324201 (E_RNA) where: Base-Base interactions energy: -69.336 where: short stacking energy: -33.496 Base-Backbone interact. energy: -0.173 local terms energy: -69.815142 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -9.488 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -258.762134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.762134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.797382 (E_RNA) where: Base-Base interactions energy: -175.210 where: short stacking energy: -74.856 Base-Backbone interact. energy: -0.007 local terms energy: -83.581204 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -254.056941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.056941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.104230 (E_RNA) where: Base-Base interactions energy: -171.218 where: short stacking energy: -77.322 Base-Backbone interact. energy: -0.042 local terms energy: -82.843906 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -245.831776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.831776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.831776 (E_RNA) where: Base-Base interactions energy: -161.497 where: short stacking energy: -68.880 Base-Backbone interact. energy: -0.731 local terms energy: -83.603832 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -246.361205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.361205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.488348 (E_RNA) where: Base-Base interactions energy: -157.580 where: short stacking energy: -71.945 Base-Backbone interact. energy: -0.298 local terms energy: -88.609730 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -243.155670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.155670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.235016 (E_RNA) where: Base-Base interactions energy: -166.595 where: short stacking energy: -74.225 Base-Backbone interact. energy: -0.001 local terms energy: -76.639324 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -8.475 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -230.082425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.082425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.082425 (E_RNA) where: Base-Base interactions energy: -151.937 where: short stacking energy: -63.419 Base-Backbone interact. energy: -0.039 local terms energy: -78.106529 where: bonds (distance) C4'-P energy: -8.089 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -163.738315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.738315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.801390 (E_RNA) where: Base-Base interactions energy: -102.392 where: short stacking energy: -47.488 Base-Backbone interact. energy: -0.472 local terms energy: -60.937057 where: bonds (distance) C4'-P energy: -8.221 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -160.393663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.393663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.543003 (E_RNA) where: Base-Base interactions energy: -99.661 where: short stacking energy: -52.314 Base-Backbone interact. energy: -0.063 local terms energy: -60.818410 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -11.469 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -146.996032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.996032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.997403 (E_RNA) where: Base-Base interactions energy: -93.351 where: short stacking energy: -43.822 Base-Backbone interact. energy: -0.152 local terms energy: -53.495009 where: bonds (distance) C4'-P energy: -9.723 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -144.446683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.446683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.735628 (E_RNA) where: Base-Base interactions energy: -83.338 where: short stacking energy: -32.472 Base-Backbone interact. energy: -1.354 local terms energy: -60.043871 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -253.255120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.255120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.255353 (E_RNA) where: Base-Base interactions energy: -163.202 where: short stacking energy: -71.230 Base-Backbone interact. energy: -0.041 local terms energy: -90.012107 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -249.554217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.554217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.662132 (E_RNA) where: Base-Base interactions energy: -166.578 where: short stacking energy: -75.084 Base-Backbone interact. energy: -0.000 local terms energy: -83.083380 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -243.659216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.659216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.659216 (E_RNA) where: Base-Base interactions energy: -162.307 where: short stacking energy: -72.452 Base-Backbone interact. energy: -0.171 local terms energy: -81.180685 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -241.665836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.665836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.141840 (E_RNA) where: Base-Base interactions energy: -163.608 where: short stacking energy: -78.258 Base-Backbone interact. energy: -0.050 local terms energy: -78.483347 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -22.046 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: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -242.090723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.090723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.226592 (E_RNA) where: Base-Base interactions energy: -157.363 where: short stacking energy: -69.868 Base-Backbone interact. energy: -0.007 local terms energy: -84.855869 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -237.742218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.742218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.782847 (E_RNA) where: Base-Base interactions energy: -154.379 where: short stacking energy: -67.480 Base-Backbone interact. energy: 0.360 local terms energy: -83.763926 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -173.730114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.730114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.783518 (E_RNA) where: Base-Base interactions energy: -114.759 where: short stacking energy: -54.622 Base-Backbone interact. energy: -0.766 local terms energy: -58.258286 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -12.583 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -1.078 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -142.775925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.775925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.908762 (E_RNA) where: Base-Base interactions energy: -77.593 where: short stacking energy: -34.078 Base-Backbone interact. energy: -1.218 local terms energy: -64.097199 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -9.104 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -158.206365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.206365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.225301 (E_RNA) where: Base-Base interactions energy: -105.503 where: short stacking energy: -47.606 Base-Backbone interact. energy: -0.305 local terms energy: -52.417315 where: bonds (distance) C4'-P energy: -9.691 bonds (distance) P-C4' energy: -8.744 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -150.731948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.731948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.801094 (E_RNA) where: Base-Base interactions energy: -86.433 where: short stacking energy: -43.829 Base-Backbone interact. energy: -0.072 local terms energy: -64.295807 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -249.989366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.989366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.989366 (E_RNA) where: Base-Base interactions energy: -165.948 where: short stacking energy: -70.670 Base-Backbone interact. energy: -1.445 local terms energy: -82.595622 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -253.302358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.302358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.327176 (E_RNA) where: Base-Base interactions energy: -167.148 where: short stacking energy: -78.639 Base-Backbone interact. energy: -0.005 local terms energy: -86.174370 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -250.071116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.071116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.071116 (E_RNA) where: Base-Base interactions energy: -163.306 where: short stacking energy: -73.456 Base-Backbone interact. energy: -0.042 local terms energy: -86.723317 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -248.801508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.801508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.866457 (E_RNA) where: Base-Base interactions energy: -168.459 where: short stacking energy: -66.612 Base-Backbone interact. energy: -0.140 local terms energy: -80.267429 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -241.367407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.367407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.498694 (E_RNA) where: Base-Base interactions energy: -158.383 where: short stacking energy: -71.260 Base-Backbone interact. energy: -0.626 local terms energy: -82.489624 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -233.484422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.484422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.484422 (E_RNA) where: Base-Base interactions energy: -154.776 where: short stacking energy: -68.349 Base-Backbone interact. energy: -0.643 local terms energy: -78.065266 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -158.997471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.997471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.073236 (E_RNA) where: Base-Base interactions energy: -94.851 where: short stacking energy: -53.429 Base-Backbone interact. energy: -1.051 local terms energy: -63.170453 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -165.858937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.858937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.937794 (E_RNA) where: Base-Base interactions energy: -104.922 where: short stacking energy: -45.748 Base-Backbone interact. energy: -0.267 local terms energy: -60.748933 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -11.231 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -145.668482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.668482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.765573 (E_RNA) where: Base-Base interactions energy: -87.565 where: short stacking energy: -38.928 Base-Backbone interact. energy: -0.217 local terms energy: -57.983559 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -6.430 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -129.557583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.557583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.557583 (E_RNA) where: Base-Base interactions energy: -78.563 where: short stacking energy: -39.596 Base-Backbone interact. energy: -1.224 local terms energy: -49.770856 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -9.218 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -3.904 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -251.069636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.069636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.069636 (E_RNA) where: Base-Base interactions energy: -171.702 where: short stacking energy: -70.613 Base-Backbone interact. energy: -0.004 local terms energy: -79.363041 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -250.221623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.221623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.221623 (E_RNA) where: Base-Base interactions energy: -174.037 where: short stacking energy: -76.229 Base-Backbone interact. energy: -0.039 local terms energy: -76.145994 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -11.082 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -248.693514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.693514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.693514 (E_RNA) where: Base-Base interactions energy: -163.623 where: short stacking energy: -72.243 Base-Backbone interact. energy: -0.041 local terms energy: -85.029557 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -238.547457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.547457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.578794 (E_RNA) where: Base-Base interactions energy: -158.292 where: short stacking energy: -65.799 Base-Backbone interact. energy: -0.004 local terms energy: -80.282781 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -240.060245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.060245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.140535 (E_RNA) where: Base-Base interactions energy: -165.746 where: short stacking energy: -74.819 Base-Backbone interact. energy: -0.035 local terms energy: -74.360186 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -10.008 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -172.806809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.806809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.179483 (E_RNA) where: Base-Base interactions energy: -104.960 where: short stacking energy: -48.572 Base-Backbone interact. energy: -0.344 local terms energy: -67.875663 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -12.410 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: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -166.225780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.225780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.253162 (E_RNA) where: Base-Base interactions energy: -112.566 where: short stacking energy: -46.294 Base-Backbone interact. energy: 3.062 local terms energy: -56.749383 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -159.109112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.109112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.115828 (E_RNA) where: Base-Base interactions energy: -102.337 where: short stacking energy: -51.209 Base-Backbone interact. energy: 0.026 local terms energy: -56.804570 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -138.633882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.633882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.031662 (E_RNA) where: Base-Base interactions energy: -72.773 where: short stacking energy: -31.770 Base-Backbone interact. energy: -0.201 local terms energy: -66.058033 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -11.207 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -133.221428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.221428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.335400 (E_RNA) where: Base-Base interactions energy: -74.993 where: short stacking energy: -37.708 Base-Backbone interact. energy: 0.636 local terms energy: -58.978738 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -11.050 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -8.208 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -259.645727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.645727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.645727 (E_RNA) where: Base-Base interactions energy: -171.982 where: short stacking energy: -77.033 Base-Backbone interact. energy: -0.090 local terms energy: -87.573722 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -255.793900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.793900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.793900 (E_RNA) where: Base-Base interactions energy: -169.751 where: short stacking energy: -69.668 Base-Backbone interact. energy: -0.344 local terms energy: -85.698807 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -242.577887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.577887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.577887 (E_RNA) where: Base-Base interactions energy: -164.642 where: short stacking energy: -69.502 Base-Backbone interact. energy: 0.882 local terms energy: -78.817651 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -249.346244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.346244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.397659 (E_RNA) where: Base-Base interactions energy: -162.724 where: short stacking energy: -65.942 Base-Backbone interact. energy: -0.491 local terms energy: -86.182009 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -237.106084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.106084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.113059 (E_RNA) where: Base-Base interactions energy: -161.377 where: short stacking energy: -68.234 Base-Backbone interact. energy: -0.005 local terms energy: -75.730745 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -23.276 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -172.520860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.520860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.546356 (E_RNA) where: Base-Base interactions energy: -119.440 where: short stacking energy: -50.867 Base-Backbone interact. energy: -0.186 local terms energy: -52.920905 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -4.962 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -10.818 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -164.072323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.072323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.105247 (E_RNA) where: Base-Base interactions energy: -95.353 where: short stacking energy: -41.628 Base-Backbone interact. energy: -0.603 local terms energy: -68.148931 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -8.224 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -169.210318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.210318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.300053 (E_RNA) where: Base-Base interactions energy: -103.589 where: short stacking energy: -45.050 Base-Backbone interact. energy: -1.963 local terms energy: -63.747415 where: bonds (distance) C4'-P energy: -7.930 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -159.644637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.644637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.704965 (E_RNA) where: Base-Base interactions energy: -95.951 where: short stacking energy: -43.612 Base-Backbone interact. energy: -0.166 local terms energy: -63.587862 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -134.472537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.472537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.012280 (E_RNA) where: Base-Base interactions energy: -75.393 where: short stacking energy: -41.480 Base-Backbone interact. energy: -0.147 local terms energy: -59.472524 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -260.571916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.571916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.575391 (E_RNA) where: Base-Base interactions energy: -168.307 where: short stacking energy: -80.701 Base-Backbone interact. energy: 0.273 local terms energy: -92.541633 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -254.402359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.402359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.402359 (E_RNA) where: Base-Base interactions energy: -171.817 where: short stacking energy: -77.872 Base-Backbone interact. energy: -0.001 local terms energy: -82.584004 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -247.320313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.320313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.339040 (E_RNA) where: Base-Base interactions energy: -164.856 where: short stacking energy: -69.780 Base-Backbone interact. energy: -0.964 local terms energy: -81.518514 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -244.538224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.538224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.538224 (E_RNA) where: Base-Base interactions energy: -169.901 where: short stacking energy: -67.815 Base-Backbone interact. energy: -0.481 local terms energy: -74.156048 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -235.585747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.585747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.585747 (E_RNA) where: Base-Base interactions energy: -160.335 where: short stacking energy: -72.283 Base-Backbone interact. energy: -0.332 local terms energy: -74.918301 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -174.715793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.715793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.738368 (E_RNA) where: Base-Base interactions energy: -109.904 where: short stacking energy: -46.736 Base-Backbone interact. energy: -0.410 local terms energy: -64.423976 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -14.184 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -183.459548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.459548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.459548 (E_RNA) where: Base-Base interactions energy: -115.178 where: short stacking energy: -47.908 Base-Backbone interact. energy: -0.015 local terms energy: -68.266930 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -155.646276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.646276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.671270 (E_RNA) where: Base-Base interactions energy: -96.926 where: short stacking energy: -41.479 Base-Backbone interact. energy: -0.397 local terms energy: -58.347617 where: bonds (distance) C4'-P energy: -7.721 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -137.359844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.359844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.413478 (E_RNA) where: Base-Base interactions energy: -79.577 where: short stacking energy: -37.798 Base-Backbone interact. energy: -0.103 local terms energy: -57.733409 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -11.435 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -4.129 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -138.891229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.891229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.896197 (E_RNA) where: Base-Base interactions energy: -87.285 where: short stacking energy: -37.243 Base-Backbone interact. energy: -0.731 local terms energy: -50.879848 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -8.024 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -256.055980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.055980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.055980 (E_RNA) where: Base-Base interactions energy: -171.535 where: short stacking energy: -73.200 Base-Backbone interact. energy: -0.157 local terms energy: -84.363990 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -251.685241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.685241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.696787 (E_RNA) where: Base-Base interactions energy: -169.054 where: short stacking energy: -73.953 Base-Backbone interact. energy: -0.016 local terms energy: -82.626077 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -244.680956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.680956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.702009 (E_RNA) where: Base-Base interactions energy: -162.771 where: short stacking energy: -75.702 Base-Backbone interact. energy: 0.171 local terms energy: -82.101609 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -237.836767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.836767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.836767 (E_RNA) where: Base-Base interactions energy: -155.985 where: short stacking energy: -71.077 Base-Backbone interact. energy: -0.004 local terms energy: -81.847746 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -236.367783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.367783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.478690 (E_RNA) where: Base-Base interactions energy: -152.740 where: short stacking energy: -69.160 Base-Backbone interact. energy: -0.041 local terms energy: -83.698217 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -190.238209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.238209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.271130 (E_RNA) where: Base-Base interactions energy: -127.389 where: short stacking energy: -59.103 Base-Backbone interact. energy: -0.687 local terms energy: -62.194938 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -10.312 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -158.960894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.960894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.018329 (E_RNA) where: Base-Base interactions energy: -98.791 where: short stacking energy: -49.050 Base-Backbone interact. energy: -1.080 local terms energy: -59.147315 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -11.774 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -169.215991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.215991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.220471 (E_RNA) where: Base-Base interactions energy: -110.565 where: short stacking energy: -48.708 Base-Backbone interact. energy: -0.141 local terms energy: -58.515115 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -139.702229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.702229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.948499 (E_RNA) where: Base-Base interactions energy: -78.024 where: short stacking energy: -40.210 Base-Backbone interact. energy: -0.004 local terms energy: -61.919991 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -140.003971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.003971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.005974 (E_RNA) where: Base-Base interactions energy: -86.541 where: short stacking energy: -38.866 Base-Backbone interact. energy: -0.419 local terms energy: -53.045975 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -259.348832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.348832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.350327 (E_RNA) where: Base-Base interactions energy: -166.348 where: short stacking energy: -73.103 Base-Backbone interact. energy: -0.001 local terms energy: -93.001123 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -256.800199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.800199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.800199 (E_RNA) where: Base-Base interactions energy: -168.840 where: short stacking energy: -75.053 Base-Backbone interact. energy: -0.097 local terms energy: -87.863944 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -249.485432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.485432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.493803 (E_RNA) where: Base-Base interactions energy: -157.061 where: short stacking energy: -71.217 Base-Backbone interact. energy: -1.641 local terms energy: -90.792036 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -245.335517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.335517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.335517 (E_RNA) where: Base-Base interactions energy: -159.124 where: short stacking energy: -74.766 Base-Backbone interact. energy: -0.088 local terms energy: -86.122832 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -233.661538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.661538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.705662 (E_RNA) where: Base-Base interactions energy: -153.732 where: short stacking energy: -60.803 Base-Backbone interact. energy: -0.463 local terms energy: -79.510966 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -169.173233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.173233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.287917 (E_RNA) where: Base-Base interactions energy: -106.796 where: short stacking energy: -42.917 Base-Backbone interact. energy: 0.799 local terms energy: -63.291437 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -212.092939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.092939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.175882 (E_RNA) where: Base-Base interactions energy: -139.027 where: short stacking energy: -60.866 Base-Backbone interact. energy: -0.151 local terms energy: -72.997759 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -136.404849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.404849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.493585 (E_RNA) where: Base-Base interactions energy: -83.475 where: short stacking energy: -35.496 Base-Backbone interact. energy: -0.133 local terms energy: -52.885470 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -0.282 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -143.595789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.595789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.605347 (E_RNA) where: Base-Base interactions energy: -84.520 where: short stacking energy: -32.134 Base-Backbone interact. energy: -0.253 local terms energy: -58.832318 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -132.166983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.166983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.483833 (E_RNA) where: Base-Base interactions energy: -78.044 where: short stacking energy: -36.981 Base-Backbone interact. energy: -0.362 local terms energy: -54.077889 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -11.493 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -5.071 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: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -260.471056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.471056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.471056 (E_RNA) where: Base-Base interactions energy: -172.279 where: short stacking energy: -79.765 Base-Backbone interact. energy: -0.841 local terms energy: -87.350636 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -253.913355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.913355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.913355 (E_RNA) where: Base-Base interactions energy: -177.031 where: short stacking energy: -75.855 Base-Backbone interact. energy: -0.762 local terms energy: -76.120573 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -250.902172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.902172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.967454 (E_RNA) where: Base-Base interactions energy: -168.759 where: short stacking energy: -74.009 Base-Backbone interact. energy: -0.795 local terms energy: -81.413716 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -244.471580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.471580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.471580 (E_RNA) where: Base-Base interactions energy: -166.934 where: short stacking energy: -70.529 Base-Backbone interact. energy: -0.313 local terms energy: -77.224353 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -221.121663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.121663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.188370 (E_RNA) where: Base-Base interactions energy: -140.204 where: short stacking energy: -61.030 Base-Backbone interact. energy: -0.579 local terms energy: -80.406052 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -156.084814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.084814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.106906 (E_RNA) where: Base-Base interactions energy: -91.367 where: short stacking energy: -45.128 Base-Backbone interact. energy: -1.607 local terms energy: -63.132080 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -11.981 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -228.747716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.747716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.754604 (E_RNA) where: Base-Base interactions energy: -147.692 where: short stacking energy: -70.534 Base-Backbone interact. energy: -0.024 local terms energy: -81.038616 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -157.436590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.436590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.467037 (E_RNA) where: Base-Base interactions energy: -103.060 where: short stacking energy: -49.408 Base-Backbone interact. energy: -0.080 local terms energy: -54.327095 where: bonds (distance) C4'-P energy: -9.245 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -134.766694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.766694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.809660 (E_RNA) where: Base-Base interactions energy: -76.751 where: short stacking energy: -32.547 Base-Backbone interact. energy: -0.279 local terms energy: -57.779652 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -122.223379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.223379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.251993 (E_RNA) where: Base-Base interactions energy: -71.067 where: short stacking energy: -27.008 Base-Backbone interact. energy: -1.280 local terms energy: -49.904518 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -9.691 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -253.476897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.476897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.476897 (E_RNA) where: Base-Base interactions energy: -166.623 where: short stacking energy: -76.545 Base-Backbone interact. energy: -0.218 local terms energy: -86.635723 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -249.180487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.180487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.198241 (E_RNA) where: Base-Base interactions energy: -173.371 where: short stacking energy: -69.778 Base-Backbone interact. energy: -0.182 local terms energy: -75.645198 where: bonds (distance) C4'-P energy: -9.807 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -244.619782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.619782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.619782 (E_RNA) where: Base-Base interactions energy: -157.027 where: short stacking energy: -66.370 Base-Backbone interact. energy: -0.002 local terms energy: -87.590248 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -245.743382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.743382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.765705 (E_RNA) where: Base-Base interactions energy: -159.601 where: short stacking energy: -66.343 Base-Backbone interact. energy: -0.239 local terms energy: -85.925842 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -23.532 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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -239.800505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.800505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.800505 (E_RNA) where: Base-Base interactions energy: -160.480 where: short stacking energy: -67.780 Base-Backbone interact. energy: -0.140 local terms energy: -79.180310 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -19.723 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -231.055270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.055270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.073752 (E_RNA) where: Base-Base interactions energy: -151.197 where: short stacking energy: -62.210 Base-Backbone interact. energy: -0.348 local terms energy: -79.528788 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -137.836468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.836468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.859813 (E_RNA) where: Base-Base interactions energy: -75.062 where: short stacking energy: -38.635 Base-Backbone interact. energy: 0.122 local terms energy: -62.920724 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -7.275 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -139.286985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.286985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.286985 (E_RNA) where: Base-Base interactions energy: -77.930 where: short stacking energy: -37.988 Base-Backbone interact. energy: -0.057 local terms energy: -61.299887 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -158.547260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.547260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.746137 (E_RNA) where: Base-Base interactions energy: -92.457 where: short stacking energy: -44.177 Base-Backbone interact. energy: -0.022 local terms energy: -66.266534 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -11.274 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -125.513372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.513372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.836192 (E_RNA) where: Base-Base interactions energy: -75.532 where: short stacking energy: -39.863 Base-Backbone interact. energy: -0.423 local terms energy: -49.881268 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -10.773 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -6.647 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -256.478755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.478755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.537657 (E_RNA) where: Base-Base interactions energy: -172.785 where: short stacking energy: -76.162 Base-Backbone interact. energy: -0.586 local terms energy: -83.166243 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -256.051175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.051175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.064626 (E_RNA) where: Base-Base interactions energy: -171.688 where: short stacking energy: -77.219 Base-Backbone interact. energy: -0.101 local terms energy: -84.275367 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -254.992292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.992292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.060284 (E_RNA) where: Base-Base interactions energy: -171.852 where: short stacking energy: -74.149 Base-Backbone interact. energy: -0.098 local terms energy: -83.110273 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -24.504 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: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -243.895453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.895453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.014917 (E_RNA) where: Base-Base interactions energy: -166.605 where: short stacking energy: -70.020 Base-Backbone interact. energy: -1.075 local terms energy: -76.334760 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -233.321659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.321659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.342882 (E_RNA) where: Base-Base interactions energy: -159.045 where: short stacking energy: -68.826 Base-Backbone interact. energy: 0.432 local terms energy: -74.729314 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -231.681278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.681278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.681278 (E_RNA) where: Base-Base interactions energy: -149.099 where: short stacking energy: -61.395 Base-Backbone interact. energy: -0.666 local terms energy: -81.915560 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -145.832523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.832523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.975181 (E_RNA) where: Base-Base interactions energy: -87.257 where: short stacking energy: -41.873 Base-Backbone interact. energy: 0.708 local terms energy: -59.425853 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -9.667 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -166.118467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.118467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.399144 (E_RNA) where: Base-Base interactions energy: -108.633 where: short stacking energy: -54.816 Base-Backbone interact. energy: -0.058 local terms energy: -57.708067 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -13.514 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -133.119598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.119598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.119598 (E_RNA) where: Base-Base interactions energy: -75.517 where: short stacking energy: -41.629 Base-Backbone interact. energy: -0.629 local terms energy: -56.973182 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -9.908 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -139.335489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.335489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.527991 (E_RNA) where: Base-Base interactions energy: -81.617 where: short stacking energy: -37.598 Base-Backbone interact. energy: -0.737 local terms energy: -57.173998 where: bonds (distance) C4'-P energy: -6.698 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -11.356 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -10.239 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -250.564898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.564898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.564898 (E_RNA) where: Base-Base interactions energy: -169.568 where: short stacking energy: -74.617 Base-Backbone interact. energy: -0.005 local terms energy: -80.991522 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -254.551985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.551985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.551985 (E_RNA) where: Base-Base interactions energy: -165.046 where: short stacking energy: -72.815 Base-Backbone interact. energy: -0.136 local terms energy: -89.369584 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -257.863133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.863133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.863133 (E_RNA) where: Base-Base interactions energy: -172.255 where: short stacking energy: -72.799 Base-Backbone interact. energy: -0.087 local terms energy: -85.521338 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -232.609803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.609803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.609803 (E_RNA) where: Base-Base interactions energy: -146.724 where: short stacking energy: -69.963 Base-Backbone interact. energy: -0.005 local terms energy: -85.880619 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -239.010856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.010856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.010856 (E_RNA) where: Base-Base interactions energy: -155.406 where: short stacking energy: -60.736 Base-Backbone interact. energy: -0.001 local terms energy: -83.603871 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: -0.000 (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: 449 Temperature: 1.150000 Total energy: -240.000361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.000361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.035722 (E_RNA) where: Base-Base interactions energy: -164.176 where: short stacking energy: -75.921 Base-Backbone interact. energy: -0.019 local terms energy: -75.839995 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -143.709181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.709181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.826686 (E_RNA) where: Base-Base interactions energy: -77.158 where: short stacking energy: -41.274 Base-Backbone interact. energy: 0.015 local terms energy: -66.683699 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -7.836 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -146.395780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.395780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.411928 (E_RNA) where: Base-Base interactions energy: -84.732 where: short stacking energy: -43.481 Base-Backbone interact. energy: -0.339 local terms energy: -61.340905 where: bonds (distance) C4'-P energy: -10.529 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -9.632 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -147.876158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.876158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.876158 (E_RNA) where: Base-Base interactions energy: -84.717 where: short stacking energy: -42.252 Base-Backbone interact. energy: 0.139 local terms energy: -63.298555 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -132.959670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.959670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.960295 (E_RNA) where: Base-Base interactions energy: -85.666 where: short stacking energy: -40.809 Base-Backbone interact. energy: -0.459 local terms energy: -46.835505 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -6.356 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -258.130131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.130131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.368771 (E_RNA) where: Base-Base interactions energy: -173.631 where: short stacking energy: -79.309 Base-Backbone interact. energy: -0.607 local terms energy: -84.130673 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -245.562986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.562986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.562986 (E_RNA) where: Base-Base interactions energy: -162.405 where: short stacking energy: -66.501 Base-Backbone interact. energy: -0.225 local terms energy: -82.933009 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -246.916609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.916609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.916609 (E_RNA) where: Base-Base interactions energy: -164.914 where: short stacking energy: -74.974 Base-Backbone interact. energy: -0.279 local terms energy: -81.723225 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -242.765750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.765750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.770713 (E_RNA) where: Base-Base interactions energy: -160.729 where: short stacking energy: -72.923 Base-Backbone interact. energy: 1.339 local terms energy: -83.380525 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -237.624892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.624892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.713029 (E_RNA) where: Base-Base interactions energy: -157.232 where: short stacking energy: -65.623 Base-Backbone interact. energy: -0.007 local terms energy: -80.474450 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -239.318758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.318758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.441802 (E_RNA) where: Base-Base interactions energy: -163.820 where: short stacking energy: -71.607 Base-Backbone interact. energy: -0.001 local terms energy: -75.620817 where: bonds (distance) C4'-P energy: -7.558 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -21.526 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: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -142.764978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.764978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.798471 (E_RNA) where: Base-Base interactions energy: -77.960 where: short stacking energy: -38.011 Base-Backbone interact. energy: -0.046 local terms energy: -64.792065 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -9.938 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -138.788312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.788312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.828052 (E_RNA) where: Base-Base interactions energy: -86.333 where: short stacking energy: -42.448 Base-Backbone interact. energy: 0.070 local terms energy: -52.564652 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -141.123477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.123477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.242418 (E_RNA) where: Base-Base interactions energy: -74.736 where: short stacking energy: -30.594 Base-Backbone interact. energy: 1.473 local terms energy: -67.979602 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -10.143 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -125.317160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.317160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.382929 (E_RNA) where: Base-Base interactions energy: -74.086 where: short stacking energy: -32.018 Base-Backbone interact. energy: 1.093 local terms energy: -52.389680 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -1.055 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -259.916761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.916761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.077713 (E_RNA) where: Base-Base interactions energy: -174.809 where: short stacking energy: -77.431 Base-Backbone interact. energy: -0.004 local terms energy: -85.264709 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -252.853019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.853019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.853019 (E_RNA) where: Base-Base interactions energy: -166.988 where: short stacking energy: -75.672 Base-Backbone interact. energy: -0.036 local terms energy: -85.828381 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -249.123369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.123369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.123369 (E_RNA) where: Base-Base interactions energy: -171.505 where: short stacking energy: -76.411 Base-Backbone interact. energy: -0.185 local terms energy: -77.433451 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -246.356499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.356499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.430780 (E_RNA) where: Base-Base interactions energy: -164.174 where: short stacking energy: -75.163 Base-Backbone interact. energy: -1.063 local terms energy: -81.194198 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -240.420845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.420845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.464577 (E_RNA) where: Base-Base interactions energy: -158.164 where: short stacking energy: -67.338 Base-Backbone interact. energy: -0.852 local terms energy: -81.449237 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -228.200539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.200539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.200539 (E_RNA) where: Base-Base interactions energy: -148.099 where: short stacking energy: -60.031 Base-Backbone interact. energy: -0.022 local terms energy: -80.079024 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -150.970396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.970396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.013224 (E_RNA) where: Base-Base interactions energy: -85.470 where: short stacking energy: -38.194 Base-Backbone interact. energy: -0.794 local terms energy: -64.749996 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -142.034729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.034729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.049294 (E_RNA) where: Base-Base interactions energy: -76.652 where: short stacking energy: -37.218 Base-Backbone interact. energy: -0.098 local terms energy: -65.298794 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -141.230015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.230015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.471477 (E_RNA) where: Base-Base interactions energy: -84.084 where: short stacking energy: -44.039 Base-Backbone interact. energy: -0.115 local terms energy: -57.272671 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -139.289235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.289235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.289235 (E_RNA) where: Base-Base interactions energy: -86.041 where: short stacking energy: -39.071 Base-Backbone interact. energy: -0.702 local terms energy: -52.546346 where: bonds (distance) C4'-P energy: -10.594 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -7.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -247.856879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.856879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.971732 (E_RNA) where: Base-Base interactions energy: -171.528 where: short stacking energy: -70.273 Base-Backbone interact. energy: -0.061 local terms energy: -76.383400 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -255.461248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.461248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.483386 (E_RNA) where: Base-Base interactions energy: -165.744 where: short stacking energy: -71.777 Base-Backbone interact. energy: -0.326 local terms energy: -89.413579 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -240.786477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.786477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.786477 (E_RNA) where: Base-Base interactions energy: -158.685 where: short stacking energy: -60.129 Base-Backbone interact. energy: -0.075 local terms energy: -82.026709 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -244.738416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.738416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.781110 (E_RNA) where: Base-Base interactions energy: -164.503 where: short stacking energy: -67.095 Base-Backbone interact. energy: -0.001 local terms energy: -80.277185 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -245.522631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.522631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.530352 (E_RNA) where: Base-Base interactions energy: -156.086 where: short stacking energy: -66.115 Base-Backbone interact. energy: -0.509 local terms energy: -88.934931 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -233.213124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.213124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.292219 (E_RNA) where: Base-Base interactions energy: -158.263 where: short stacking energy: -72.619 Base-Backbone interact. energy: -1.092 local terms energy: -73.936394 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -11.788 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -161.930949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.930949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.998638 (E_RNA) where: Base-Base interactions energy: -95.324 where: short stacking energy: -49.310 Base-Backbone interact. energy: -0.102 local terms energy: -66.572328 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -139.330555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.330555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.330555 (E_RNA) where: Base-Base interactions energy: -76.940 where: short stacking energy: -38.705 Base-Backbone interact. energy: -0.356 local terms energy: -62.034198 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -136.301882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.301882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.525377 (E_RNA) where: Base-Base interactions energy: -79.889 where: short stacking energy: -36.423 Base-Backbone interact. energy: -0.880 local terms energy: -55.756399 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -116.454533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.454533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.471202 (E_RNA) where: Base-Base interactions energy: -65.832 where: short stacking energy: -30.041 Base-Backbone interact. energy: -0.514 local terms energy: -50.125116 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -2.758 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -260.932705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.932705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.939365 (E_RNA) where: Base-Base interactions energy: -171.192 where: short stacking energy: -75.420 Base-Backbone interact. energy: -0.486 local terms energy: -89.261249 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -252.399271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.399271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.399271 (E_RNA) where: Base-Base interactions energy: -173.208 where: short stacking energy: -75.071 Base-Backbone interact. energy: -0.011 local terms energy: -79.179875 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -249.675486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.675486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.843483 (E_RNA) where: Base-Base interactions energy: -163.897 where: short stacking energy: -73.395 Base-Backbone interact. energy: -0.013 local terms energy: -85.933931 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -238.860878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.860878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.069118 (E_RNA) where: Base-Base interactions energy: -160.414 where: short stacking energy: -73.858 Base-Backbone interact. energy: -0.109 local terms energy: -78.546049 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -24.453 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: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -238.244946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.244946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.244946 (E_RNA) where: Base-Base interactions energy: -163.481 where: short stacking energy: -72.757 Base-Backbone interact. energy: -0.231 local terms energy: -74.533042 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -249.255629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.255629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.282679 (E_RNA) where: Base-Base interactions energy: -168.572 where: short stacking energy: -79.061 Base-Backbone interact. energy: -0.001 local terms energy: -80.710528 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -167.961570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.961570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.961570 (E_RNA) where: Base-Base interactions energy: -103.371 where: short stacking energy: -42.514 Base-Backbone interact. energy: 1.900 local terms energy: -66.489746 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -137.585621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.585621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.929849 (E_RNA) where: Base-Base interactions energy: -77.300 where: short stacking energy: -40.852 Base-Backbone interact. energy: -1.122 local terms energy: -59.507600 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -9.927 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -150.084446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.084446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.108496 (E_RNA) where: Base-Base interactions energy: -83.440 where: short stacking energy: -46.168 Base-Backbone interact. energy: -0.216 local terms energy: -66.453028 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -104.344017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.344017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.579771 (E_RNA) where: Base-Base interactions energy: -57.903 where: short stacking energy: -30.838 Base-Backbone interact. energy: 0.946 local terms energy: -47.621938 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -5.748 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -3.100 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -250.257277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.257277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.264871 (E_RNA) where: Base-Base interactions energy: -167.501 where: short stacking energy: -69.934 Base-Backbone interact. energy: -0.048 local terms energy: -82.715119 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -24.156 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: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -249.494699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.494699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.494699 (E_RNA) where: Base-Base interactions energy: -166.735 where: short stacking energy: -71.894 Base-Backbone interact. energy: -0.001 local terms energy: -82.758980 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -252.173705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.173705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.173705 (E_RNA) where: Base-Base interactions energy: -164.710 where: short stacking energy: -73.977 Base-Backbone interact. energy: -0.002 local terms energy: -87.461740 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -234.707025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.707025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.707025 (E_RNA) where: Base-Base interactions energy: -156.861 where: short stacking energy: -67.955 Base-Backbone interact. energy: -0.012 local terms energy: -77.833985 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -233.205981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.205981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.346908 (E_RNA) where: Base-Base interactions energy: -154.299 where: short stacking energy: -66.035 Base-Backbone interact. energy: -0.286 local terms energy: -78.762605 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -233.967591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.967591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.044823 (E_RNA) where: Base-Base interactions energy: -157.319 where: short stacking energy: -65.223 Base-Backbone interact. energy: -0.471 local terms energy: -76.254949 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -138.646219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.646219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.646219 (E_RNA) where: Base-Base interactions energy: -85.830 where: short stacking energy: -41.305 Base-Backbone interact. energy: -0.320 local terms energy: -52.495583 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -150.639103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.639103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.687883 (E_RNA) where: Base-Base interactions energy: -94.298 where: short stacking energy: -49.500 Base-Backbone interact. energy: -0.406 local terms energy: -55.984492 where: bonds (distance) C4'-P energy: -7.777 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -6.540 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -149.268954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.268954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.598236 (E_RNA) where: Base-Base interactions energy: -87.169 where: short stacking energy: -42.890 Base-Backbone interact. energy: 2.305 local terms energy: -64.734357 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -4.255 tors. eta vs tors. theta energy: -10.837 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -126.310478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.310478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.478762 (E_RNA) where: Base-Base interactions energy: -68.705 where: short stacking energy: -35.895 Base-Backbone interact. energy: -0.117 local terms energy: -57.656447 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -250.823240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.823240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.823240 (E_RNA) where: Base-Base interactions energy: -167.909 where: short stacking energy: -72.075 Base-Backbone interact. energy: -0.236 local terms energy: -82.677567 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -248.984732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.984732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.987520 (E_RNA) where: Base-Base interactions energy: -167.129 where: short stacking energy: -79.967 Base-Backbone interact. energy: -0.043 local terms energy: -81.815696 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -8.255 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -243.959293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.959293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.034869 (E_RNA) where: Base-Base interactions energy: -160.845 where: short stacking energy: -61.563 Base-Backbone interact. energy: -0.040 local terms energy: -83.149392 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -244.924644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.924644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.924644 (E_RNA) where: Base-Base interactions energy: -165.041 where: short stacking energy: -70.794 Base-Backbone interact. energy: -0.003 local terms energy: -79.880494 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -240.406527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.406527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.470593 (E_RNA) where: Base-Base interactions energy: -163.981 where: short stacking energy: -73.131 Base-Backbone interact. energy: -0.323 local terms energy: -76.166876 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -158.387153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.387153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.387153 (E_RNA) where: Base-Base interactions energy: -100.596 where: short stacking energy: -44.649 Base-Backbone interact. energy: 1.250 local terms energy: -59.040991 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -1.746 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -227.138390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.138390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.209371 (E_RNA) where: Base-Base interactions energy: -155.637 where: short stacking energy: -67.616 Base-Backbone interact. energy: -0.900 local terms energy: -70.672404 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -137.544024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.544024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.544024 (E_RNA) where: Base-Base interactions energy: -89.707 where: short stacking energy: -42.100 Base-Backbone interact. energy: -0.385 local terms energy: -47.451966 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -8.767 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -129.609839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.609839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.692893 (E_RNA) where: Base-Base interactions energy: -77.022 where: short stacking energy: -40.227 Base-Backbone interact. energy: -0.300 local terms energy: -52.370482 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -10.402 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -9.901 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -141.406673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.406673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.506316 (E_RNA) where: Base-Base interactions energy: -84.024 where: short stacking energy: -37.904 Base-Backbone interact. energy: -0.325 local terms energy: -57.157898 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -263.455675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.455675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.522177 (E_RNA) where: Base-Base interactions energy: -176.557 where: short stacking energy: -85.691 Base-Backbone interact. energy: -0.428 local terms energy: -86.538011 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -252.542100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.542100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.568035 (E_RNA) where: Base-Base interactions energy: -164.653 where: short stacking energy: -77.870 Base-Backbone interact. energy: -0.008 local terms energy: -87.906736 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -246.456740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.456740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.463018 (E_RNA) where: Base-Base interactions energy: -161.330 where: short stacking energy: -72.190 Base-Backbone interact. energy: -0.088 local terms energy: -85.044313 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -239.660206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.660206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.660206 (E_RNA) where: Base-Base interactions energy: -160.526 where: short stacking energy: -73.142 Base-Backbone interact. energy: -0.346 local terms energy: -78.788447 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -233.996307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.996307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.996307 (E_RNA) where: Base-Base interactions energy: -153.019 where: short stacking energy: -64.917 Base-Backbone interact. energy: -0.002 local terms energy: -80.975467 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -21.637 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -184.737645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.737645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.985232 (E_RNA) where: Base-Base interactions energy: -115.569 where: short stacking energy: -56.662 Base-Backbone interact. energy: -0.104 local terms energy: -69.312013 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -222.689283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.689283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.815027 (E_RNA) where: Base-Base interactions energy: -150.651 where: short stacking energy: -67.465 Base-Backbone interact. energy: -0.024 local terms energy: -72.140556 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -118.132953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.132953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.132953 (E_RNA) where: Base-Base interactions energy: -69.615 where: short stacking energy: -31.156 Base-Backbone interact. energy: -1.216 local terms energy: -47.302256 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -153.356810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.356810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.392880 (E_RNA) where: Base-Base interactions energy: -86.626 where: short stacking energy: -41.960 Base-Backbone interact. energy: -0.653 local terms energy: -66.113659 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -144.333701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.333701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.413716 (E_RNA) where: Base-Base interactions energy: -92.269 where: short stacking energy: -45.345 Base-Backbone interact. energy: -0.489 local terms energy: -51.655916 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -2.704 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -264.468666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.468666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.469609 (E_RNA) where: Base-Base interactions energy: -173.026 where: short stacking energy: -82.403 Base-Backbone interact. energy: -0.004 local terms energy: -91.439761 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -257.448759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.448759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.458385 (E_RNA) where: Base-Base interactions energy: -170.764 where: short stacking energy: -70.325 Base-Backbone interact. energy: -0.098 local terms energy: -86.596048 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -247.851341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.851341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.928400 (E_RNA) where: Base-Base interactions energy: -166.038 where: short stacking energy: -70.426 Base-Backbone interact. energy: -0.172 local terms energy: -81.718602 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -238.590008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.590008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.599627 (E_RNA) where: Base-Base interactions energy: -158.335 where: short stacking energy: -67.542 Base-Backbone interact. energy: -0.004 local terms energy: -80.261068 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -237.230673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.230673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.283279 (E_RNA) where: Base-Base interactions energy: -155.996 where: short stacking energy: -65.254 Base-Backbone interact. energy: -0.019 local terms energy: -81.268467 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -240.114263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.114263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.145234 (E_RNA) where: Base-Base interactions energy: -164.728 where: short stacking energy: -72.097 Base-Backbone interact. energy: -0.125 local terms energy: -75.292580 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -161.105256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.105256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.188011 (E_RNA) where: Base-Base interactions energy: -97.812 where: short stacking energy: -49.945 Base-Backbone interact. energy: -0.238 local terms energy: -63.138150 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -146.521089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.521089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.521089 (E_RNA) where: Base-Base interactions energy: -91.275 where: short stacking energy: -46.144 Base-Backbone interact. energy: -0.265 local terms energy: -54.981131 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -8.363 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -11.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -142.165359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.165359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.172710 (E_RNA) where: Base-Base interactions energy: -79.280 where: short stacking energy: -31.926 Base-Backbone interact. energy: -0.314 local terms energy: -62.578285 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -10.611 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -134.112032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.112032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.112032 (E_RNA) where: Base-Base interactions energy: -79.531 where: short stacking energy: -34.199 Base-Backbone interact. energy: 2.906 local terms energy: -57.487608 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -259.439807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.439807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.439807 (E_RNA) where: Base-Base interactions energy: -170.077 where: short stacking energy: -78.059 Base-Backbone interact. energy: -0.399 local terms energy: -88.963575 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -251.849981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.849981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.884018 (E_RNA) where: Base-Base interactions energy: -161.355 where: short stacking energy: -70.631 Base-Backbone interact. energy: -0.424 local terms energy: -90.105019 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -247.483427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.483427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.483427 (E_RNA) where: Base-Base interactions energy: -167.078 where: short stacking energy: -69.057 Base-Backbone interact. energy: -0.351 local terms energy: -80.053632 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -243.480015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.480015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.599335 (E_RNA) where: Base-Base interactions energy: -166.716 where: short stacking energy: -71.442 Base-Backbone interact. energy: -0.088 local terms energy: -76.795091 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -236.722551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.722551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.729427 (E_RNA) where: Base-Base interactions energy: -152.364 where: short stacking energy: -66.657 Base-Backbone interact. energy: -0.807 local terms energy: -83.557745 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -232.324142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.324142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.331630 (E_RNA) where: Base-Base interactions energy: -152.136 where: short stacking energy: -58.289 Base-Backbone interact. energy: -0.159 local terms energy: -80.037143 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -142.019819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.019819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.032220 (E_RNA) where: Base-Base interactions energy: -85.788 where: short stacking energy: -45.844 Base-Backbone interact. energy: -0.009 local terms energy: -56.234919 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -9.508 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -161.779739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.779739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.779739 (E_RNA) where: Base-Base interactions energy: -101.836 where: short stacking energy: -45.773 Base-Backbone interact. energy: -0.082 local terms energy: -59.861333 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -142.013963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.013963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.156258 (E_RNA) where: Base-Base interactions energy: -78.219 where: short stacking energy: -32.681 Base-Backbone interact. energy: -1.389 local terms energy: -62.547771 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -147.824983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.824983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.824983 (E_RNA) where: Base-Base interactions energy: -86.714 where: short stacking energy: -39.048 Base-Backbone interact. energy: -0.218 local terms energy: -60.893351 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -10.963 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -10.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -256.714328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.714328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.801662 (E_RNA) where: Base-Base interactions energy: -171.492 where: short stacking energy: -72.145 Base-Backbone interact. energy: -0.081 local terms energy: -85.228680 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -12.460 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -251.622382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.622382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.636151 (E_RNA) where: Base-Base interactions energy: -174.628 where: short stacking energy: -82.571 Base-Backbone interact. energy: -0.001 local terms energy: -77.006961 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -8.684 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -249.096750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.096750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.106560 (E_RNA) where: Base-Base interactions energy: -171.319 where: short stacking energy: -76.767 Base-Backbone interact. energy: -0.174 local terms energy: -77.614415 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -249.027395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.027395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.033666 (E_RNA) where: Base-Base interactions energy: -170.635 where: short stacking energy: -67.440 Base-Backbone interact. energy: -0.025 local terms energy: -78.373793 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -234.833431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.833431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.833431 (E_RNA) where: Base-Base interactions energy: -156.703 where: short stacking energy: -65.995 Base-Backbone interact. energy: -0.761 local terms energy: -77.369471 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -238.763177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.763177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.891492 (E_RNA) where: Base-Base interactions energy: -160.753 where: short stacking energy: -70.467 Base-Backbone interact. energy: -0.333 local terms energy: -77.805046 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -143.910024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.910024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.929111 (E_RNA) where: Base-Base interactions energy: -77.938 where: short stacking energy: -37.788 Base-Backbone interact. energy: -0.686 local terms energy: -65.305426 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -156.402445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.402445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.425685 (E_RNA) where: Base-Base interactions energy: -95.925 where: short stacking energy: -32.111 Base-Backbone interact. energy: -0.315 local terms energy: -60.185525 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -157.637274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.637274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.706945 (E_RNA) where: Base-Base interactions energy: -85.331 where: short stacking energy: -41.229 Base-Backbone interact. energy: 0.774 local terms energy: -73.149749 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -11.022 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -146.406799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.406799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.406799 (E_RNA) where: Base-Base interactions energy: -89.210 where: short stacking energy: -33.834 Base-Backbone interact. energy: -1.147 local terms energy: -56.049703 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -6.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -253.553139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.553139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.553139 (E_RNA) where: Base-Base interactions energy: -165.259 where: short stacking energy: -73.141 Base-Backbone interact. energy: -0.813 local terms energy: -87.480922 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -249.616585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.616585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.616585 (E_RNA) where: Base-Base interactions energy: -171.587 where: short stacking energy: -73.308 Base-Backbone interact. energy: -0.106 local terms energy: -77.923573 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -245.989435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.989435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.989435 (E_RNA) where: Base-Base interactions energy: -161.860 where: short stacking energy: -68.364 Base-Backbone interact. energy: -0.079 local terms energy: -84.050217 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -246.253496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.253496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.261899 (E_RNA) where: Base-Base interactions energy: -157.477 where: short stacking energy: -61.545 Base-Backbone interact. energy: -0.690 local terms energy: -88.094903 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -23.848 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -229.261840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.261840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.283582 (E_RNA) where: Base-Base interactions energy: -156.233 where: short stacking energy: -60.988 Base-Backbone interact. energy: -0.290 local terms energy: -72.760206 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -196.753382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.753382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.767346 (E_RNA) where: Base-Base interactions energy: -125.330 where: short stacking energy: -53.703 Base-Backbone interact. energy: -0.084 local terms energy: -71.353470 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -151.212699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.212699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.328018 (E_RNA) where: Base-Base interactions energy: -85.681 where: short stacking energy: -50.002 Base-Backbone interact. energy: -0.115 local terms energy: -65.531999 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -8.012 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -145.036734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.036734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.075733 (E_RNA) where: Base-Base interactions energy: -90.388 where: short stacking energy: -44.315 Base-Backbone interact. energy: -0.191 local terms energy: -54.496507 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -137.032853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.032853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.032853 (E_RNA) where: Base-Base interactions energy: -80.373 where: short stacking energy: -39.318 Base-Backbone interact. energy: -0.420 local terms energy: -56.239876 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -146.370765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.370765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.623710 (E_RNA) where: Base-Base interactions energy: -84.209 where: short stacking energy: -45.764 Base-Backbone interact. energy: -1.026 local terms energy: -61.389445 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -11.499 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -257.491290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.491290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.491290 (E_RNA) where: Base-Base interactions energy: -166.848 where: short stacking energy: -71.491 Base-Backbone interact. energy: 0.165 local terms energy: -90.809150 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -250.179823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.179823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.182653 (E_RNA) where: Base-Base interactions energy: -170.631 where: short stacking energy: -72.988 Base-Backbone interact. energy: -0.331 local terms energy: -79.220766 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -248.186215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.186215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.316531 (E_RNA) where: Base-Base interactions energy: -169.184 where: short stacking energy: -76.792 Base-Backbone interact. energy: -0.002 local terms energy: -79.131155 where: bonds (distance) C4'-P energy: -6.432 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -244.548672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.548672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.595862 (E_RNA) where: Base-Base interactions energy: -153.859 where: short stacking energy: -64.947 Base-Backbone interact. energy: -0.280 local terms energy: -90.456662 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -241.603572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.603572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.626023 (E_RNA) where: Base-Base interactions energy: -158.895 where: short stacking energy: -68.180 Base-Backbone interact. energy: -0.064 local terms energy: -82.667760 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -11.155 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -146.054551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.054551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.109534 (E_RNA) where: Base-Base interactions energy: -79.614 where: short stacking energy: -38.142 Base-Backbone interact. energy: -0.364 local terms energy: -66.131149 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -2.619 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -166.463518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.463518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.510152 (E_RNA) where: Base-Base interactions energy: -103.509 where: short stacking energy: -56.525 Base-Backbone interact. energy: -0.510 local terms energy: -62.490932 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -9.849 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -132.900358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.900358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.900358 (E_RNA) where: Base-Base interactions energy: -74.074 where: short stacking energy: -35.065 Base-Backbone interact. energy: -0.277 local terms energy: -58.548940 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -8.992 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -148.711949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.711949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.057342 (E_RNA) where: Base-Base interactions energy: -88.002 where: short stacking energy: -38.336 Base-Backbone interact. energy: -0.017 local terms energy: -61.038349 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -9.728 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -8.454 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -158.770026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.770026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.861531 (E_RNA) where: Base-Base interactions energy: -101.752 where: short stacking energy: -43.251 Base-Backbone interact. energy: -0.009 local terms energy: -57.100174 where: bonds (distance) C4'-P energy: -9.334 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -257.993225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.993225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.996164 (E_RNA) where: Base-Base interactions energy: -167.752 where: short stacking energy: -73.691 Base-Backbone interact. energy: -0.053 local terms energy: -90.191139 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -256.552321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.552321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.552321 (E_RNA) where: Base-Base interactions energy: -175.429 where: short stacking energy: -77.423 Base-Backbone interact. energy: -0.101 local terms energy: -81.022076 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -246.789070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.789070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.863273 (E_RNA) where: Base-Base interactions energy: -160.467 where: short stacking energy: -72.271 Base-Backbone interact. energy: -0.004 local terms energy: -86.392500 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -242.057393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.057393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.057393 (E_RNA) where: Base-Base interactions energy: -157.266 where: short stacking energy: -64.414 Base-Backbone interact. energy: -0.409 local terms energy: -84.381874 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -231.383092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.383092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.441121 (E_RNA) where: Base-Base interactions energy: -162.375 where: short stacking energy: -60.141 Base-Backbone interact. energy: -0.922 local terms energy: -68.143566 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -155.247321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.247321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.317698 (E_RNA) where: Base-Base interactions energy: -90.929 where: short stacking energy: -49.335 Base-Backbone interact. energy: -0.027 local terms energy: -64.361660 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -153.539109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.539109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.539109 (E_RNA) where: Base-Base interactions energy: -93.354 where: short stacking energy: -41.465 Base-Backbone interact. energy: -0.540 local terms energy: -59.644938 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -153.524122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.524122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.648002 (E_RNA) where: Base-Base interactions energy: -96.078 where: short stacking energy: -42.207 Base-Backbone interact. energy: -0.138 local terms energy: -57.431554 where: bonds (distance) C4'-P energy: -8.842 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -8.287 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -155.190713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.190713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.221194 (E_RNA) where: Base-Base interactions energy: -91.232 where: short stacking energy: -49.665 Base-Backbone interact. energy: -0.289 local terms energy: -63.700173 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -140.981916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.981916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.161310 (E_RNA) where: Base-Base interactions energy: -80.373 where: short stacking energy: -35.560 Base-Backbone interact. energy: 0.418 local terms energy: -61.205845 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -3.678 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -259.934936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.934936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.936235 (E_RNA) where: Base-Base interactions energy: -166.955 where: short stacking energy: -76.283 Base-Backbone interact. energy: -0.217 local terms energy: -92.764476 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -247.978560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.978560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.159241 (E_RNA) where: Base-Base interactions energy: -169.048 where: short stacking energy: -71.501 Base-Backbone interact. energy: -0.419 local terms energy: -78.692271 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -22.203 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: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -248.314473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.314473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.314473 (E_RNA) where: Base-Base interactions energy: -164.278 where: short stacking energy: -76.536 Base-Backbone interact. energy: -0.095 local terms energy: -83.941227 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -241.527672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.527672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.527672 (E_RNA) where: Base-Base interactions energy: -157.305 where: short stacking energy: -72.738 Base-Backbone interact. energy: -1.334 local terms energy: -82.889103 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -229.910066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.910066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.020175 (E_RNA) where: Base-Base interactions energy: -157.065 where: short stacking energy: -71.056 Base-Backbone interact. energy: -0.173 local terms energy: -72.782371 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -11.422 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -149.347007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.347007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.350627 (E_RNA) where: Base-Base interactions energy: -89.205 where: short stacking energy: -33.020 Base-Backbone interact. energy: -0.398 local terms energy: -59.748398 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -4.480 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -144.209398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.209398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.217096 (E_RNA) where: Base-Base interactions energy: -81.500 where: short stacking energy: -39.675 Base-Backbone interact. energy: -0.781 local terms energy: -61.936209 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -151.269364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.269364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.292968 (E_RNA) where: Base-Base interactions energy: -83.858 where: short stacking energy: -39.611 Base-Backbone interact. energy: -0.199 local terms energy: -67.235362 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -146.103449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.103449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.103449 (E_RNA) where: Base-Base interactions energy: -85.704 where: short stacking energy: -38.534 Base-Backbone interact. energy: -0.382 local terms energy: -60.016930 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -138.083217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.083217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.083217 (E_RNA) where: Base-Base interactions energy: -81.836 where: short stacking energy: -37.646 Base-Backbone interact. energy: -0.069 local terms energy: -56.178733 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -10.195 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -9.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -259.554772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.554772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.554772 (E_RNA) where: Base-Base interactions energy: -170.189 where: short stacking energy: -75.872 Base-Backbone interact. energy: -0.514 local terms energy: -88.851466 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -252.750850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.750850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.750850 (E_RNA) where: Base-Base interactions energy: -166.612 where: short stacking energy: -72.671 Base-Backbone interact. energy: -0.125 local terms energy: -86.013307 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -250.856454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.856454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.018370 (E_RNA) where: Base-Base interactions energy: -164.239 where: short stacking energy: -69.765 Base-Backbone interact. energy: -0.178 local terms energy: -86.601684 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -226.961831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.961831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.038713 (E_RNA) where: Base-Base interactions energy: -148.356 where: short stacking energy: -61.322 Base-Backbone interact. energy: -0.003 local terms energy: -78.680273 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -232.454579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.454579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.484026 (E_RNA) where: Base-Base interactions energy: -149.599 where: short stacking energy: -64.858 Base-Backbone interact. energy: 0.512 local terms energy: -83.396893 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -19.748 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -156.633970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.633970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.668820 (E_RNA) where: Base-Base interactions energy: -96.149 where: short stacking energy: -50.476 Base-Backbone interact. energy: -1.117 local terms energy: -59.402938 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -9.749 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -150.602484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.602484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.620997 (E_RNA) where: Base-Base interactions energy: -90.675 where: short stacking energy: -43.726 Base-Backbone interact. energy: 0.610 local terms energy: -60.556634 where: bonds (distance) C4'-P energy: -9.815 bonds (distance) P-C4' energy: -12.201 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -142.504918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.504918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.526297 (E_RNA) where: Base-Base interactions energy: -78.816 where: short stacking energy: -36.893 Base-Backbone interact. energy: -0.067 local terms energy: -63.642805 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -9.630 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -137.642462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.642462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.773183 (E_RNA) where: Base-Base interactions energy: -89.874 where: short stacking energy: -44.944 Base-Backbone interact. energy: -0.187 local terms energy: -47.712521 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -8.767 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -5.348 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: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -154.701325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.701325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.807244 (E_RNA) where: Base-Base interactions energy: -94.626 where: short stacking energy: -39.420 Base-Backbone interact. energy: -0.455 local terms energy: -59.726013 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -263.863836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.863836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.884157 (E_RNA) where: Base-Base interactions energy: -176.050 where: short stacking energy: -72.470 Base-Backbone interact. energy: -0.246 local terms energy: -87.588225 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -256.233297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.233297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.233297 (E_RNA) where: Base-Base interactions energy: -169.279 where: short stacking energy: -68.805 Base-Backbone interact. energy: -0.066 local terms energy: -86.888410 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -245.944868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.944868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.965856 (E_RNA) where: Base-Base interactions energy: -166.477 where: short stacking energy: -76.715 Base-Backbone interact. energy: -0.331 local terms energy: -79.158330 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -242.887031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.887031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.901886 (E_RNA) where: Base-Base interactions energy: -158.259 where: short stacking energy: -69.168 Base-Backbone interact. energy: -0.593 local terms energy: -84.050449 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -200.799851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.799851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.806731 (E_RNA) where: Base-Base interactions energy: -133.238 where: short stacking energy: -49.467 Base-Backbone interact. energy: -0.071 local terms energy: -67.497558 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -171.895495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.895495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.895495 (E_RNA) where: Base-Base interactions energy: -107.002 where: short stacking energy: -55.857 Base-Backbone interact. energy: -0.068 local terms energy: -64.825586 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -153.564710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.564710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.673311 (E_RNA) where: Base-Base interactions energy: -89.170 where: short stacking energy: -42.859 Base-Backbone interact. energy: -0.171 local terms energy: -64.331926 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -8.816 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -156.972565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.972565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.972565 (E_RNA) where: Base-Base interactions energy: -88.018 where: short stacking energy: -39.158 Base-Backbone interact. energy: -0.464 local terms energy: -68.490732 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -128.540311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.540311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.613458 (E_RNA) where: Base-Base interactions energy: -65.028 where: short stacking energy: -37.086 Base-Backbone interact. energy: 0.334 local terms energy: -63.919161 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -137.031197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.031197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.031197 (E_RNA) where: Base-Base interactions energy: -72.483 where: short stacking energy: -34.573 Base-Backbone interact. energy: -0.499 local terms energy: -64.048796 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -252.490431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.490431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.490431 (E_RNA) where: Base-Base interactions energy: -162.905 where: short stacking energy: -69.626 Base-Backbone interact. energy: -0.105 local terms energy: -89.480548 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -252.588163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.588163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.628953 (E_RNA) where: Base-Base interactions energy: -167.975 where: short stacking energy: -73.102 Base-Backbone interact. energy: -0.869 local terms energy: -83.784286 where: bonds (distance) C4'-P energy: -10.385 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -251.765684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.765684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.796855 (E_RNA) where: Base-Base interactions energy: -168.883 where: short stacking energy: -75.653 Base-Backbone interact. energy: -0.575 local terms energy: -82.338349 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -246.779650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.779650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.779650 (E_RNA) where: Base-Base interactions energy: -165.391 where: short stacking energy: -73.177 Base-Backbone interact. energy: -0.020 local terms energy: -81.367847 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -191.182221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.182221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.236383 (E_RNA) where: Base-Base interactions energy: -113.997 where: short stacking energy: -49.539 Base-Backbone interact. energy: -0.248 local terms energy: -76.991246 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -164.280724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.280724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.284318 (E_RNA) where: Base-Base interactions energy: -89.687 where: short stacking energy: -49.581 Base-Backbone interact. energy: -1.579 local terms energy: -73.018416 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -8.822 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -150.162990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.162990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.424189 (E_RNA) where: Base-Base interactions energy: -91.402 where: short stacking energy: -41.587 Base-Backbone interact. energy: -0.301 local terms energy: -58.721258 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -165.445600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.445600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.909886 (E_RNA) where: Base-Base interactions energy: -96.451 where: short stacking energy: -49.411 Base-Backbone interact. energy: -0.597 local terms energy: -68.862210 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -10.061 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -15.461 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: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -117.017615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.017615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.168929 (E_RNA) where: Base-Base interactions energy: -58.983 where: short stacking energy: -24.436 Base-Backbone interact. energy: -0.242 local terms energy: -57.943519 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -10.407 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -146.374834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.374834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.516864 (E_RNA) where: Base-Base interactions energy: -91.782 where: short stacking energy: -36.225 Base-Backbone interact. energy: -0.016 local terms energy: -54.718283 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -11.110 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -262.536709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.536709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.566003 (E_RNA) where: Base-Base interactions energy: -174.741 where: short stacking energy: -71.333 Base-Backbone interact. energy: -0.005 local terms energy: -87.819227 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -255.081255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.081255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.176034 (E_RNA) where: Base-Base interactions energy: -163.242 where: short stacking energy: -76.433 Base-Backbone interact. energy: -0.593 local terms energy: -91.340713 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -248.508314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.508314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.508314 (E_RNA) where: Base-Base interactions energy: -167.470 where: short stacking energy: -74.395 Base-Backbone interact. energy: -0.903 local terms energy: -80.135447 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -240.502258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.502258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.502258 (E_RNA) where: Base-Base interactions energy: -157.230 where: short stacking energy: -67.617 Base-Backbone interact. energy: -0.712 local terms energy: -82.560364 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -220.776611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.776611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.829343 (E_RNA) where: Base-Base interactions energy: -140.938 where: short stacking energy: -63.451 Base-Backbone interact. energy: -0.241 local terms energy: -79.650778 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -148.757132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.757132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.777298 (E_RNA) where: Base-Base interactions energy: -93.943 where: short stacking energy: -34.439 Base-Backbone interact. energy: -0.220 local terms energy: -54.613994 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -11.073 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -152.574007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.574007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.790127 (E_RNA) where: Base-Base interactions energy: -91.136 where: short stacking energy: -51.904 Base-Backbone interact. energy: 1.741 local terms energy: -63.394756 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -11.013 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: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -127.800142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.800142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.139251 (E_RNA) where: Base-Base interactions energy: -73.970 where: short stacking energy: -36.455 Base-Backbone interact. energy: -0.389 local terms energy: -53.781008 where: bonds (distance) C4'-P energy: -4.552 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -169.629066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.629066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.650131 (E_RNA) where: Base-Base interactions energy: -97.373 where: short stacking energy: -39.327 Base-Backbone interact. energy: -0.427 local terms energy: -71.850198 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -8.348 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -141.139247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.139247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.158722 (E_RNA) where: Base-Base interactions energy: -89.453 where: short stacking energy: -34.262 Base-Backbone interact. energy: -0.021 local terms energy: -51.684482 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -5.476 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -252.783652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.783652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.805515 (E_RNA) where: Base-Base interactions energy: -165.018 where: short stacking energy: -76.498 Base-Backbone interact. energy: -0.412 local terms energy: -87.375339 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -245.845801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.845801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.966609 (E_RNA) where: Base-Base interactions energy: -169.828 where: short stacking energy: -76.879 Base-Backbone interact. energy: -0.300 local terms energy: -75.838226 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -10.977 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -240.565541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.565541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.565541 (E_RNA) where: Base-Base interactions energy: -159.075 where: short stacking energy: -68.872 Base-Backbone interact. energy: 1.169 local terms energy: -82.658925 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -240.568346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.568346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.611656 (E_RNA) where: Base-Base interactions energy: -157.186 where: short stacking energy: -59.460 Base-Backbone interact. energy: -0.594 local terms energy: -82.832258 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -236.338179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.338179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.338179 (E_RNA) where: Base-Base interactions energy: -157.696 where: short stacking energy: -65.810 Base-Backbone interact. energy: -0.040 local terms energy: -78.601946 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -157.294488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.294488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.490966 (E_RNA) where: Base-Base interactions energy: -98.390 where: short stacking energy: -44.953 Base-Backbone interact. energy: -0.299 local terms energy: -58.802430 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -7.706 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -138.608741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.608741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.616364 (E_RNA) where: Base-Base interactions energy: -81.804 where: short stacking energy: -38.946 Base-Backbone interact. energy: -0.121 local terms energy: -56.691182 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -8.439 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -157.221776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.221776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.240379 (E_RNA) where: Base-Base interactions energy: -94.756 where: short stacking energy: -41.368 Base-Backbone interact. energy: -0.438 local terms energy: -62.045596 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -145.108604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.108604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.108604 (E_RNA) where: Base-Base interactions energy: -82.046 where: short stacking energy: -42.376 Base-Backbone interact. energy: 0.645 local terms energy: -63.707307 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -130.437860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.437860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.712180 (E_RNA) where: Base-Base interactions energy: -69.484 where: short stacking energy: -28.314 Base-Backbone interact. energy: 0.900 local terms energy: -62.128457 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -4.337 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -256.383528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.383528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.393409 (E_RNA) where: Base-Base interactions energy: -166.265 where: short stacking energy: -74.083 Base-Backbone interact. energy: -0.007 local terms energy: -90.120717 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -250.541102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.541102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.550351 (E_RNA) where: Base-Base interactions energy: -164.617 where: short stacking energy: -72.508 Base-Backbone interact. energy: -0.014 local terms energy: -85.918909 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -241.954509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.954509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.132704 (E_RNA) where: Base-Base interactions energy: -159.098 where: short stacking energy: -71.287 Base-Backbone interact. energy: -0.797 local terms energy: -82.238235 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -249.620713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.620713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.620713 (E_RNA) where: Base-Base interactions energy: -169.710 where: short stacking energy: -74.118 Base-Backbone interact. energy: -0.391 local terms energy: -79.519286 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -233.290247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.290247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.290247 (E_RNA) where: Base-Base interactions energy: -157.087 where: short stacking energy: -71.885 Base-Backbone interact. energy: -0.085 local terms energy: -76.118565 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -12.441 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -165.361818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.361818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.445404 (E_RNA) where: Base-Base interactions energy: -102.872 where: short stacking energy: -49.594 Base-Backbone interact. energy: -0.281 local terms energy: -62.292784 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -12.058 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -170.698214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.698214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.755343 (E_RNA) where: Base-Base interactions energy: -100.688 where: short stacking energy: -43.125 Base-Backbone interact. energy: -0.497 local terms energy: -69.571274 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -10.299 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -15.493 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -143.959493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.959493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.959493 (E_RNA) where: Base-Base interactions energy: -85.981 where: short stacking energy: -37.223 Base-Backbone interact. energy: -0.351 local terms energy: -57.627951 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -11.420 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -148.802599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.802599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.802915 (E_RNA) where: Base-Base interactions energy: -86.772 where: short stacking energy: -41.711 Base-Backbone interact. energy: -0.312 local terms energy: -61.718742 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -149.233718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.233718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.239447 (E_RNA) where: Base-Base interactions energy: -87.772 where: short stacking energy: -44.264 Base-Backbone interact. energy: -0.180 local terms energy: -61.287464 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -9.493 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -259.146721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.146721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.217860 (E_RNA) where: Base-Base interactions energy: -175.525 where: short stacking energy: -75.055 Base-Backbone interact. energy: -0.450 local terms energy: -83.243678 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -250.570347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.570347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.572685 (E_RNA) where: Base-Base interactions energy: -165.869 where: short stacking energy: -71.074 Base-Backbone interact. energy: -0.211 local terms energy: -84.491769 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -244.285468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.285468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.285468 (E_RNA) where: Base-Base interactions energy: -163.975 where: short stacking energy: -66.583 Base-Backbone interact. energy: -0.386 local terms energy: -79.924032 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -247.511149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.511149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.858330 (E_RNA) where: Base-Base interactions energy: -163.207 where: short stacking energy: -71.912 Base-Backbone interact. energy: -0.001 local terms energy: -84.650693 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -233.492968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.492968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.527651 (E_RNA) where: Base-Base interactions energy: -158.147 where: short stacking energy: -71.833 Base-Backbone interact. energy: -0.010 local terms energy: -75.371253 where: bonds (distance) C4'-P energy: -10.945 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -203.724384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.724384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.731957 (E_RNA) where: Base-Base interactions energy: -132.545 where: short stacking energy: -58.018 Base-Backbone interact. energy: -0.000 local terms energy: -71.186101 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -11.070 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -17.409 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -195.868111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.868111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.934594 (E_RNA) where: Base-Base interactions energy: -134.622 where: short stacking energy: -56.148 Base-Backbone interact. energy: 1.577 local terms energy: -62.888829 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -9.686 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -163.908377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.908377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.953489 (E_RNA) where: Base-Base interactions energy: -94.134 where: short stacking energy: -52.227 Base-Backbone interact. energy: -0.543 local terms energy: -69.276993 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -15.185 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -140.582398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.582398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.630528 (E_RNA) where: Base-Base interactions energy: -75.640 where: short stacking energy: -43.501 Base-Backbone interact. energy: -0.119 local terms energy: -64.871682 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -119.755876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.755876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.848912 (E_RNA) where: Base-Base interactions energy: -63.340 where: short stacking energy: -31.013 Base-Backbone interact. energy: -0.140 local terms energy: -56.368431 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -10.049 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -3.777 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -258.474754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.474754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.474754 (E_RNA) where: Base-Base interactions energy: -165.976 where: short stacking energy: -77.513 Base-Backbone interact. energy: -0.382 local terms energy: -92.116326 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -253.433538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.433538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.651377 (E_RNA) where: Base-Base interactions energy: -170.321 where: short stacking energy: -74.033 Base-Backbone interact. energy: -0.019 local terms energy: -83.311230 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -24.700 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: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -239.607233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.607233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.702740 (E_RNA) where: Base-Base interactions energy: -155.832 where: short stacking energy: -73.515 Base-Backbone interact. energy: -0.028 local terms energy: -83.842612 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -241.792625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.792625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.867686 (E_RNA) where: Base-Base interactions energy: -165.659 where: short stacking energy: -72.209 Base-Backbone interact. energy: -0.241 local terms energy: -75.968138 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -233.997653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.997653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.074271 (E_RNA) where: Base-Base interactions energy: -155.626 where: short stacking energy: -66.662 Base-Backbone interact. energy: -0.013 local terms energy: -78.435889 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -233.041497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.041497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.091953 (E_RNA) where: Base-Base interactions energy: -156.187 where: short stacking energy: -65.242 Base-Backbone interact. energy: -0.017 local terms energy: -76.887623 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -19.025 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -155.441268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.441268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.493296 (E_RNA) where: Base-Base interactions energy: -90.887 where: short stacking energy: -42.854 Base-Backbone interact. energy: 0.082 local terms energy: -64.687950 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -154.805407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.805407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.820563 (E_RNA) where: Base-Base interactions energy: -92.631 where: short stacking energy: -46.340 Base-Backbone interact. energy: -0.034 local terms energy: -62.155556 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -12.896 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -153.837020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.837020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.888252 (E_RNA) where: Base-Base interactions energy: -86.837 where: short stacking energy: -36.893 Base-Backbone interact. energy: 0.491 local terms energy: -67.542106 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -145.642186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.642186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.642186 (E_RNA) where: Base-Base interactions energy: -85.400 where: short stacking energy: -38.809 Base-Backbone interact. energy: 0.147 local terms energy: -60.388746 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -11.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -255.567478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.567478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.587631 (E_RNA) where: Base-Base interactions energy: -164.870 where: short stacking energy: -72.958 Base-Backbone interact. energy: -0.097 local terms energy: -90.620541 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -253.723819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.723819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.738587 (E_RNA) where: Base-Base interactions energy: -173.726 where: short stacking energy: -77.380 Base-Backbone interact. energy: -0.879 local terms energy: -79.133619 where: bonds (distance) C4'-P energy: -10.635 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -247.601487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.601487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.601487 (E_RNA) where: Base-Base interactions energy: -161.088 where: short stacking energy: -67.377 Base-Backbone interact. energy: -0.988 local terms energy: -85.525350 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -229.443439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.443439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.443439 (E_RNA) where: Base-Base interactions energy: -150.259 where: short stacking energy: -64.055 Base-Backbone interact. energy: -0.119 local terms energy: -79.064876 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -11.189 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -235.855598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.855598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.910730 (E_RNA) where: Base-Base interactions energy: -165.537 where: short stacking energy: -69.642 Base-Backbone interact. energy: -0.304 local terms energy: -70.068987 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -11.811 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -232.616789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.616789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.616789 (E_RNA) where: Base-Base interactions energy: -157.141 where: short stacking energy: -69.799 Base-Backbone interact. energy: -0.870 local terms energy: -74.605279 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -147.260985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.260985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.333686 (E_RNA) where: Base-Base interactions energy: -86.065 where: short stacking energy: -36.525 Base-Backbone interact. energy: -0.153 local terms energy: -61.115799 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -129.411407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.411407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.465743 (E_RNA) where: Base-Base interactions energy: -82.215 where: short stacking energy: -36.585 Base-Backbone interact. energy: -0.320 local terms energy: -46.930347 where: bonds (distance) C4'-P energy: -9.232 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -3.053 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -128.955590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.955590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.012820 (E_RNA) where: Base-Base interactions energy: -75.906 where: short stacking energy: -33.034 Base-Backbone interact. energy: -0.140 local terms energy: -52.966812 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -120.518890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.518890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.518890 (E_RNA) where: Base-Base interactions energy: -65.992 where: short stacking energy: -37.597 Base-Backbone interact. energy: 0.328 local terms energy: -54.855587 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -256.128366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.128366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.166329 (E_RNA) where: Base-Base interactions energy: -170.087 where: short stacking energy: -75.896 Base-Backbone interact. energy: -0.029 local terms energy: -86.050407 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -262.189725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.189725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.189725 (E_RNA) where: Base-Base interactions energy: -172.063 where: short stacking energy: -74.959 Base-Backbone interact. energy: -0.011 local terms energy: -90.116039 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -250.966868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.966868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.966868 (E_RNA) where: Base-Base interactions energy: -166.703 where: short stacking energy: -71.424 Base-Backbone interact. energy: -1.178 local terms energy: -83.085485 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -240.568124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.568124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.568124 (E_RNA) where: Base-Base interactions energy: -164.381 where: short stacking energy: -69.383 Base-Backbone interact. energy: 0.248 local terms energy: -76.435599 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -233.740014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.740014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.788943 (E_RNA) where: Base-Base interactions energy: -164.118 where: short stacking energy: -67.682 Base-Backbone interact. energy: -0.272 local terms energy: -69.398685 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -236.861932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.861932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.861932 (E_RNA) where: Base-Base interactions energy: -154.905 where: short stacking energy: -59.382 Base-Backbone interact. energy: -0.002 local terms energy: -81.955246 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -152.584969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.584969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.584969 (E_RNA) where: Base-Base interactions energy: -93.288 where: short stacking energy: -46.041 Base-Backbone interact. energy: 0.546 local terms energy: -59.842584 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -11.947 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -4.043 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -154.386409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.386409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.422550 (E_RNA) where: Base-Base interactions energy: -101.977 where: short stacking energy: -43.109 Base-Backbone interact. energy: -0.377 local terms energy: -52.067898 where: bonds (distance) C4'-P energy: -10.241 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -160.865571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.865571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.889122 (E_RNA) where: Base-Base interactions energy: -104.553 where: short stacking energy: -36.891 Base-Backbone interact. energy: -1.134 local terms energy: -55.201943 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -9.936 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -121.780400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.780400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.780400 (E_RNA) where: Base-Base interactions energy: -70.248 where: short stacking energy: -29.327 Base-Backbone interact. energy: 0.174 local terms energy: -51.706616 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -3.579 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -258.560114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.560114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.584165 (E_RNA) where: Base-Base interactions energy: -169.577 where: short stacking energy: -81.003 Base-Backbone interact. energy: -0.009 local terms energy: -88.997945 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -251.009173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.009173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.039813 (E_RNA) where: Base-Base interactions energy: -159.762 where: short stacking energy: -71.510 Base-Backbone interact. energy: -0.101 local terms energy: -91.176557 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -247.031467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.031467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.031467 (E_RNA) where: Base-Base interactions energy: -160.511 where: short stacking energy: -74.379 Base-Backbone interact. energy: -0.411 local terms energy: -86.109853 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -240.738538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.738538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.767844 (E_RNA) where: Base-Base interactions energy: -170.817 where: short stacking energy: -71.063 Base-Backbone interact. energy: -1.040 local terms energy: -68.911174 where: bonds (distance) C4'-P energy: -9.981 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -245.128572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.128572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.150477 (E_RNA) where: Base-Base interactions energy: -161.265 where: short stacking energy: -76.727 Base-Backbone interact. energy: -0.028 local terms energy: -83.857380 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -241.256107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.256107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.305066 (E_RNA) where: Base-Base interactions energy: -163.692 where: short stacking energy: -71.238 Base-Backbone interact. energy: -0.012 local terms energy: -77.601126 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -166.525676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.525676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.525676 (E_RNA) where: Base-Base interactions energy: -99.840 where: short stacking energy: -42.998 Base-Backbone interact. energy: -0.248 local terms energy: -66.437379 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -11.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -180.137211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.137211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.143302 (E_RNA) where: Base-Base interactions energy: -108.929 where: short stacking energy: -52.929 Base-Backbone interact. energy: -0.014 local terms energy: -71.200141 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -131.446232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.446232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.544765 (E_RNA) where: Base-Base interactions energy: -88.883 where: short stacking energy: -35.892 Base-Backbone interact. energy: 0.025 local terms energy: -42.686881 where: bonds (distance) C4'-P energy: -8.245 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -7.531 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -2.035 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -142.141663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.141663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.208372 (E_RNA) where: Base-Base interactions energy: -94.378 where: short stacking energy: -46.617 Base-Backbone interact. energy: -0.638 local terms energy: -47.191701 where: bonds (distance) C4'-P energy: -9.409 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: 1.602 tors. eta vs tors. theta energy: -10.065 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -257.811618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.811618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.812147 (E_RNA) where: Base-Base interactions energy: -166.573 where: short stacking energy: -78.563 Base-Backbone interact. energy: -0.604 local terms energy: -90.634853 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -256.244173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.244173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.245972 (E_RNA) where: Base-Base interactions energy: -171.109 where: short stacking energy: -71.927 Base-Backbone interact. energy: -0.295 local terms energy: -84.841903 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -252.631763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.631763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.631763 (E_RNA) where: Base-Base interactions energy: -165.179 where: short stacking energy: -75.015 Base-Backbone interact. energy: -0.001 local terms energy: -87.451999 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -240.969943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.969943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.969943 (E_RNA) where: Base-Base interactions energy: -161.072 where: short stacking energy: -71.406 Base-Backbone interact. energy: -0.004 local terms energy: -79.894643 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -236.792924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.792924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.792924 (E_RNA) where: Base-Base interactions energy: -152.364 where: short stacking energy: -62.952 Base-Backbone interact. energy: -0.752 local terms energy: -83.677454 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -174.327035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.327035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.363512 (E_RNA) where: Base-Base interactions energy: -99.535 where: short stacking energy: -44.009 Base-Backbone interact. energy: -0.127 local terms energy: -74.700749 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -10.770 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -223.652235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.652235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.654509 (E_RNA) where: Base-Base interactions energy: -140.712 where: short stacking energy: -63.494 Base-Backbone interact. energy: -0.142 local terms energy: -82.800388 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -149.416994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.416994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.449500 (E_RNA) where: Base-Base interactions energy: -100.103 where: short stacking energy: -40.946 Base-Backbone interact. energy: -0.837 local terms energy: -48.510037 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -8.756 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -162.444511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.444511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.670618 (E_RNA) where: Base-Base interactions energy: -105.752 where: short stacking energy: -41.621 Base-Backbone interact. energy: -0.189 local terms energy: -56.730375 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -10.741 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -8.822 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -131.221310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.221310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.783094 (E_RNA) where: Base-Base interactions energy: -71.146 where: short stacking energy: -36.938 Base-Backbone interact. energy: -0.693 local terms energy: -59.943927 where: bonds (distance) C4'-P energy: -5.189 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -7.903 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: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -256.676913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.676913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.676913 (E_RNA) where: Base-Base interactions energy: -172.089 where: short stacking energy: -75.613 Base-Backbone interact. energy: -0.081 local terms energy: -84.507137 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -248.760069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.760069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.855657 (E_RNA) where: Base-Base interactions energy: -163.248 where: short stacking energy: -72.328 Base-Backbone interact. energy: -0.533 local terms energy: -85.074828 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -243.785134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.785134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.890345 (E_RNA) where: Base-Base interactions energy: -159.635 where: short stacking energy: -70.435 Base-Backbone interact. energy: -0.219 local terms energy: -84.035910 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -248.722461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.722461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.747199 (E_RNA) where: Base-Base interactions energy: -167.473 where: short stacking energy: -74.675 Base-Backbone interact. energy: -0.018 local terms energy: -81.256298 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -242.433048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.433048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.442107 (E_RNA) where: Base-Base interactions energy: -164.862 where: short stacking energy: -69.287 Base-Backbone interact. energy: -0.047 local terms energy: -77.533085 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -153.937701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.937701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.947778 (E_RNA) where: Base-Base interactions energy: -90.357 where: short stacking energy: -48.059 Base-Backbone interact. energy: -0.696 local terms energy: -62.894697 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -5.852 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -174.028036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.028036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.052415 (E_RNA) where: Base-Base interactions energy: -104.492 where: short stacking energy: -50.937 Base-Backbone interact. energy: -0.342 local terms energy: -69.218872 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -3.670 tors. eta vs tors. theta energy: -15.066 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -151.114133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.114133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.169952 (E_RNA) where: Base-Base interactions energy: -91.895 where: short stacking energy: -34.142 Base-Backbone interact. energy: -0.193 local terms energy: -59.081703 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -142.964977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.964977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.964977 (E_RNA) where: Base-Base interactions energy: -83.874 where: short stacking energy: -31.932 Base-Backbone interact. energy: 0.204 local terms energy: -59.295279 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -4.262 tors. eta vs tors. theta energy: -4.848 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -142.499885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.499885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.528043 (E_RNA) where: Base-Base interactions energy: -91.228 where: short stacking energy: -33.137 Base-Backbone interact. energy: -1.075 local terms energy: -50.224987 where: bonds (distance) C4'-P energy: -8.417 bonds (distance) P-C4' energy: -10.195 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -254.232801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.232801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.303755 (E_RNA) where: Base-Base interactions energy: -167.157 where: short stacking energy: -76.493 Base-Backbone interact. energy: -0.001 local terms energy: -87.145723 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -247.764561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.764561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.819966 (E_RNA) where: Base-Base interactions energy: -160.556 where: short stacking energy: -72.481 Base-Backbone interact. energy: -1.395 local terms energy: -85.869408 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -250.616450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.616450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.619474 (E_RNA) where: Base-Base interactions energy: -163.485 where: short stacking energy: -63.890 Base-Backbone interact. energy: 1.322 local terms energy: -88.456657 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -250.418740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.418740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.418740 (E_RNA) where: Base-Base interactions energy: -166.962 where: short stacking energy: -76.118 Base-Backbone interact. energy: -0.964 local terms energy: -82.492994 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -234.543460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.543460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.552496 (E_RNA) where: Base-Base interactions energy: -152.907 where: short stacking energy: -67.319 Base-Backbone interact. energy: -0.022 local terms energy: -81.623637 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -20.812 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -165.620756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.620756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.653650 (E_RNA) where: Base-Base interactions energy: -105.484 where: short stacking energy: -49.659 Base-Backbone interact. energy: -0.752 local terms energy: -59.417871 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -11.238 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -10.556 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -151.296661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.296661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.332773 (E_RNA) where: Base-Base interactions energy: -86.305 where: short stacking energy: -39.271 Base-Backbone interact. energy: -0.282 local terms energy: -64.745119 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -7.824 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -9.963 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -150.265639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.265639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.265639 (E_RNA) where: Base-Base interactions energy: -88.324 where: short stacking energy: -41.151 Base-Backbone interact. energy: -0.124 local terms energy: -61.818082 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -144.537602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.537602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.579500 (E_RNA) where: Base-Base interactions energy: -82.475 where: short stacking energy: -40.478 Base-Backbone interact. energy: -0.550 local terms energy: -61.554749 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -149.633957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.633957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.747896 (E_RNA) where: Base-Base interactions energy: -96.571 where: short stacking energy: -43.379 Base-Backbone interact. energy: 0.817 local terms energy: -53.993779 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -5.000 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -255.032495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.032495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.058098 (E_RNA) where: Base-Base interactions energy: -173.370 where: short stacking energy: -78.071 Base-Backbone interact. energy: -0.230 local terms energy: -81.458085 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -21.204 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: 478 Temperature: 0.950000 Total energy: -255.413543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.413543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.439912 (E_RNA) where: Base-Base interactions energy: -167.681 where: short stacking energy: -68.334 Base-Backbone interact. energy: -0.488 local terms energy: -87.270298 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -244.296251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.296251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.308132 (E_RNA) where: Base-Base interactions energy: -159.930 where: short stacking energy: -69.609 Base-Backbone interact. energy: -0.001 local terms energy: -84.377299 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -248.598793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.598793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.736954 (E_RNA) where: Base-Base interactions energy: -164.478 where: short stacking energy: -77.931 Base-Backbone interact. energy: -1.595 local terms energy: -82.663915 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -238.420637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.420637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.423016 (E_RNA) where: Base-Base interactions energy: -156.697 where: short stacking energy: -65.007 Base-Backbone interact. energy: -0.462 local terms energy: -81.264847 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -207.648887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.648887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.661889 (E_RNA) where: Base-Base interactions energy: -140.706 where: short stacking energy: -60.937 Base-Backbone interact. energy: -0.608 local terms energy: -66.347946 where: bonds (distance) C4'-P energy: -10.735 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -16.407 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -147.886890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.886890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.898714 (E_RNA) where: Base-Base interactions energy: -82.646 where: short stacking energy: -37.263 Base-Backbone interact. energy: 0.418 local terms energy: -65.671198 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -149.891643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.891643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.898293 (E_RNA) where: Base-Base interactions energy: -90.001 where: short stacking energy: -35.798 Base-Backbone interact. energy: -0.145 local terms energy: -59.752435 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -142.439034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.439034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.439034 (E_RNA) where: Base-Base interactions energy: -82.477 where: short stacking energy: -37.969 Base-Backbone interact. energy: -0.660 local terms energy: -59.301327 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -153.639703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.639703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.639703 (E_RNA) where: Base-Base interactions energy: -98.683 where: short stacking energy: -44.001 Base-Backbone interact. energy: 0.195 local terms energy: -55.151814 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -9.033 flat angles P-C4'-P energy: -4.441 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -261.519904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.519904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.519904 (E_RNA) where: Base-Base interactions energy: -172.186 where: short stacking energy: -75.238 Base-Backbone interact. energy: -0.008 local terms energy: -89.326272 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -247.414924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.414924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.458892 (E_RNA) where: Base-Base interactions energy: -160.123 where: short stacking energy: -75.408 Base-Backbone interact. energy: -0.041 local terms energy: -87.294540 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -242.244821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.244821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.244821 (E_RNA) where: Base-Base interactions energy: -163.735 where: short stacking energy: -70.312 Base-Backbone interact. energy: -0.074 local terms energy: -78.435554 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -245.465053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.465053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.465053 (E_RNA) where: Base-Base interactions energy: -161.673 where: short stacking energy: -77.070 Base-Backbone interact. energy: 1.240 local terms energy: -85.032334 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -242.515890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.515890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.515890 (E_RNA) where: Base-Base interactions energy: -163.201 where: short stacking energy: -66.536 Base-Backbone interact. energy: -0.421 local terms energy: -78.893524 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -233.193980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.193980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.246979 (E_RNA) where: Base-Base interactions energy: -152.598 where: short stacking energy: -65.198 Base-Backbone interact. energy: -0.005 local terms energy: -80.644341 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -146.997775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.997775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.075326 (E_RNA) where: Base-Base interactions energy: -88.526 where: short stacking energy: -41.427 Base-Backbone interact. energy: -0.594 local terms energy: -57.955337 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -143.304911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.304911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.371459 (E_RNA) where: Base-Base interactions energy: -85.492 where: short stacking energy: -42.900 Base-Backbone interact. energy: 0.201 local terms energy: -58.080175 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -147.687671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.687671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.729935 (E_RNA) where: Base-Base interactions energy: -91.099 where: short stacking energy: -39.457 Base-Backbone interact. energy: -0.255 local terms energy: -56.375962 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -6.245 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -131.033643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.033643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.330359 (E_RNA) where: Base-Base interactions energy: -82.086 where: short stacking energy: -42.969 Base-Backbone interact. energy: -0.659 local terms energy: -48.585548 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -9.984 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -247.833646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.833646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.842416 (E_RNA) where: Base-Base interactions energy: -161.361 where: short stacking energy: -70.390 Base-Backbone interact. energy: -1.055 local terms energy: -85.426295 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -254.235526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.235526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.362180 (E_RNA) where: Base-Base interactions energy: -174.402 where: short stacking energy: -74.957 Base-Backbone interact. energy: -0.316 local terms energy: -79.643751 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -247.009960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.009960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.250832 (E_RNA) where: Base-Base interactions energy: -161.211 where: short stacking energy: -74.552 Base-Backbone interact. energy: -0.024 local terms energy: -86.015417 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -239.898937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.898937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.969970 (E_RNA) where: Base-Base interactions energy: -164.321 where: short stacking energy: -76.949 Base-Backbone interact. energy: -0.029 local terms energy: -75.620247 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -238.464984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.464984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.561378 (E_RNA) where: Base-Base interactions energy: -150.916 where: short stacking energy: -58.384 Base-Backbone interact. energy: -1.088 local terms energy: -86.557037 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -237.066908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.066908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.077173 (E_RNA) where: Base-Base interactions energy: -158.362 where: short stacking energy: -63.538 Base-Backbone interact. energy: -0.418 local terms energy: -78.297315 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -8.997 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -135.222015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.222015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.321027 (E_RNA) where: Base-Base interactions energy: -77.999 where: short stacking energy: -39.796 Base-Backbone interact. energy: -0.369 local terms energy: -56.953227 where: bonds (distance) C4'-P energy: -9.990 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -10.999 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -138.210373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.210373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.215350 (E_RNA) where: Base-Base interactions energy: -83.306 where: short stacking energy: -39.665 Base-Backbone interact. energy: -0.572 local terms energy: -54.337602 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -142.147141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.147141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.736416 (E_RNA) where: Base-Base interactions energy: -82.066 where: short stacking energy: -41.426 Base-Backbone interact. energy: 0.333 local terms energy: -61.003679 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -134.593188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.593188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.678045 (E_RNA) where: Base-Base interactions energy: -78.943 where: short stacking energy: -38.290 Base-Backbone interact. energy: 1.650 local terms energy: -57.384936 where: bonds (distance) C4'-P energy: -10.192 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -11.024 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -252.890388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.890388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.986854 (E_RNA) where: Base-Base interactions energy: -166.863 where: short stacking energy: -79.369 Base-Backbone interact. energy: -0.077 local terms energy: -86.047470 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -23.974 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -252.684760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.684760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.707003 (E_RNA) where: Base-Base interactions energy: -171.053 where: short stacking energy: -69.663 Base-Backbone interact. energy: -0.001 local terms energy: -81.653418 where: bonds (distance) C4'-P energy: -10.606 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -248.734290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.734290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.755714 (E_RNA) where: Base-Base interactions energy: -165.628 where: short stacking energy: -77.050 Base-Backbone interact. energy: -0.001 local terms energy: -83.126248 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -246.080938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.080938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.106606 (E_RNA) where: Base-Base interactions energy: -167.343 where: short stacking energy: -72.670 Base-Backbone interact. energy: -0.004 local terms energy: -78.759610 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -234.026939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.026939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.217778 (E_RNA) where: Base-Base interactions energy: -159.100 where: short stacking energy: -60.575 Base-Backbone interact. energy: -0.003 local terms energy: -75.114414 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -22.121 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: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -228.948405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.948405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.948405 (E_RNA) where: Base-Base interactions energy: -150.999 where: short stacking energy: -60.573 Base-Backbone interact. energy: -0.107 local terms energy: -77.842576 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -134.008245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.008245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.047759 (E_RNA) where: Base-Base interactions energy: -77.071 where: short stacking energy: -41.363 Base-Backbone interact. energy: -0.419 local terms energy: -56.557539 where: bonds (distance) C4'-P energy: -10.184 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -142.988618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.988618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.093909 (E_RNA) where: Base-Base interactions energy: -83.352 where: short stacking energy: -32.931 Base-Backbone interact. energy: -0.221 local terms energy: -59.520757 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -136.299354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.299354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.299354 (E_RNA) where: Base-Base interactions energy: -77.229 where: short stacking energy: -42.995 Base-Backbone interact. energy: -0.105 local terms energy: -58.965298 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -11.379 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -8.435 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -153.027530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.027530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.088363 (E_RNA) where: Base-Base interactions energy: -84.743 where: short stacking energy: -34.752 Base-Backbone interact. energy: -0.008 local terms energy: -68.337016 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -262.821513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.821513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.881551 (E_RNA) where: Base-Base interactions energy: -173.076 where: short stacking energy: -79.223 Base-Backbone interact. energy: 0.695 local terms energy: -90.499893 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -256.700407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.700407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.713690 (E_RNA) where: Base-Base interactions energy: -171.099 where: short stacking energy: -72.412 Base-Backbone interact. energy: -0.050 local terms energy: -85.565193 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -21.750 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -243.053835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.053835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.274946 (E_RNA) where: Base-Base interactions energy: -160.411 where: short stacking energy: -66.767 Base-Backbone interact. energy: -0.001 local terms energy: -82.863063 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -245.859289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.859289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.864138 (E_RNA) where: Base-Base interactions energy: -162.922 where: short stacking energy: -71.551 Base-Backbone interact. energy: -0.030 local terms energy: -82.912742 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -240.482674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.482674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.489334 (E_RNA) where: Base-Base interactions energy: -163.534 where: short stacking energy: -67.161 Base-Backbone interact. energy: -0.004 local terms energy: -76.951605 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -225.161326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.161326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.355643 (E_RNA) where: Base-Base interactions energy: -152.652 where: short stacking energy: -62.307 Base-Backbone interact. energy: -0.015 local terms energy: -72.689202 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -138.762891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.762891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.000267 (E_RNA) where: Base-Base interactions energy: -75.334 where: short stacking energy: -42.434 Base-Backbone interact. energy: 0.372 local terms energy: -64.038424 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -155.739630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.739630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.938058 (E_RNA) where: Base-Base interactions energy: -96.035 where: short stacking energy: -42.081 Base-Backbone interact. energy: -0.222 local terms energy: -59.680695 where: bonds (distance) C4'-P energy: -9.442 bonds (distance) P-C4' energy: -10.558 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -11.214 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -165.731206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.731206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.731289 (E_RNA) where: Base-Base interactions energy: -105.016 where: short stacking energy: -47.395 Base-Backbone interact. energy: -0.106 local terms energy: -60.609017 where: bonds (distance) C4'-P energy: -9.907 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -12.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -123.170951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.170951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.170951 (E_RNA) where: Base-Base interactions energy: -81.555 where: short stacking energy: -36.124 Base-Backbone interact. energy: -0.411 local terms energy: -41.204792 where: bonds (distance) C4'-P energy: -9.583 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -2.144 tors. eta vs tors. theta energy: -1.259 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -260.253853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.253853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.267165 (E_RNA) where: Base-Base interactions energy: -172.974 where: short stacking energy: -76.522 Base-Backbone interact. energy: -0.001 local terms energy: -87.292434 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -250.875730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.875730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.902836 (E_RNA) where: Base-Base interactions energy: -163.896 where: short stacking energy: -74.338 Base-Backbone interact. energy: 0.168 local terms energy: -87.174910 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -248.888396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.888396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.888396 (E_RNA) where: Base-Base interactions energy: -169.268 where: short stacking energy: -71.193 Base-Backbone interact. energy: -0.769 local terms energy: -78.851815 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -241.171040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.171040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.237504 (E_RNA) where: Base-Base interactions energy: -160.237 where: short stacking energy: -68.298 Base-Backbone interact. energy: -0.336 local terms energy: -80.663984 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -241.352251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.352251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.375334 (E_RNA) where: Base-Base interactions energy: -163.545 where: short stacking energy: -75.135 Base-Backbone interact. energy: -0.673 local terms energy: -77.157515 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -11.582 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -197.716324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.716324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.716324 (E_RNA) where: Base-Base interactions energy: -127.100 where: short stacking energy: -42.283 Base-Backbone interact. energy: -0.255 local terms energy: -70.361365 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: 0.000 (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: 483 Temperature: 1.200000 Total energy: -174.619359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.619359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.701999 (E_RNA) where: Base-Base interactions energy: -107.715 where: short stacking energy: -49.735 Base-Backbone interact. energy: -0.127 local terms energy: -66.860011 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -12.420 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -158.577382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.577382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.679775 (E_RNA) where: Base-Base interactions energy: -101.481 where: short stacking energy: -49.817 Base-Backbone interact. energy: -0.029 local terms energy: -57.169318 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -171.988910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.988910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.988910 (E_RNA) where: Base-Base interactions energy: -109.940 where: short stacking energy: -54.229 Base-Backbone interact. energy: 0.482 local terms energy: -62.531784 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -9.821 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -12.272 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -130.862503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.862503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.003616 (E_RNA) where: Base-Base interactions energy: -70.823 where: short stacking energy: -29.212 Base-Backbone interact. energy: -0.132 local terms energy: -60.048551 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -252.208668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.208668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.213130 (E_RNA) where: Base-Base interactions energy: -167.321 where: short stacking energy: -73.058 Base-Backbone interact. energy: -0.001 local terms energy: -84.890805 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -23.276 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -257.040688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.040688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.061772 (E_RNA) where: Base-Base interactions energy: -166.253 where: short stacking energy: -74.424 Base-Backbone interact. energy: -0.028 local terms energy: -90.780355 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -249.879850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.879850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.094794 (E_RNA) where: Base-Base interactions energy: -169.161 where: short stacking energy: -69.730 Base-Backbone interact. energy: -0.011 local terms energy: -80.922760 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -245.175212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.175212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.209703 (E_RNA) where: Base-Base interactions energy: -162.230 where: short stacking energy: -67.378 Base-Backbone interact. energy: -0.621 local terms energy: -82.358165 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -242.712854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.712854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.847285 (E_RNA) where: Base-Base interactions energy: -157.600 where: short stacking energy: -68.395 Base-Backbone interact. energy: -0.004 local terms energy: -85.243550 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -175.212637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.212637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.212637 (E_RNA) where: Base-Base interactions energy: -116.811 where: short stacking energy: -50.380 Base-Backbone interact. energy: -0.000 local terms energy: -58.401584 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -9.481 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -161.887424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.887424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.988100 (E_RNA) where: Base-Base interactions energy: -111.568 where: short stacking energy: -47.101 Base-Backbone interact. energy: -0.066 local terms energy: -50.354465 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -7.338 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -8.614 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -153.592155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.592155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.605558 (E_RNA) where: Base-Base interactions energy: -84.426 where: short stacking energy: -42.180 Base-Backbone interact. energy: -1.142 local terms energy: -68.037936 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -143.519171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.519171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.673323 (E_RNA) where: Base-Base interactions energy: -78.723 where: short stacking energy: -31.803 Base-Backbone interact. energy: -0.095 local terms energy: -64.856170 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -9.316 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -122.514362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.514362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.039311 (E_RNA) where: Base-Base interactions energy: -64.388 where: short stacking energy: -40.121 Base-Backbone interact. energy: 0.888 local terms energy: -59.539605 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -251.822880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.822880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.843571 (E_RNA) where: Base-Base interactions energy: -163.311 where: short stacking energy: -71.557 Base-Backbone interact. energy: -1.482 local terms energy: -87.051100 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -246.761870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.761870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.777424 (E_RNA) where: Base-Base interactions energy: -163.615 where: short stacking energy: -70.435 Base-Backbone interact. energy: -0.160 local terms energy: -83.002091 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -258.572096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.572096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.574658 (E_RNA) where: Base-Base interactions energy: -170.652 where: short stacking energy: -71.259 Base-Backbone interact. energy: -0.209 local terms energy: -87.713051 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -248.774444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.774444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.774444 (E_RNA) where: Base-Base interactions energy: -160.941 where: short stacking energy: -69.165 Base-Backbone interact. energy: -0.301 local terms energy: -87.532877 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -240.509087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.509087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.509087 (E_RNA) where: Base-Base interactions energy: -161.522 where: short stacking energy: -67.709 Base-Backbone interact. energy: -0.000 local terms energy: -78.986626 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -9.652 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -182.937685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.937685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.958762 (E_RNA) where: Base-Base interactions energy: -110.603 where: short stacking energy: -54.190 Base-Backbone interact. energy: -0.307 local terms energy: -72.048184 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -156.231855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.231855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.231855 (E_RNA) where: Base-Base interactions energy: -91.852 where: short stacking energy: -52.856 Base-Backbone interact. energy: -0.032 local terms energy: -64.348128 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -13.951 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -155.138164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.138164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.139791 (E_RNA) where: Base-Base interactions energy: -96.556 where: short stacking energy: -46.178 Base-Backbone interact. energy: -0.393 local terms energy: -58.191327 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -9.810 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -145.311940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.311940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.342943 (E_RNA) where: Base-Base interactions energy: -93.020 where: short stacking energy: -47.384 Base-Backbone interact. energy: -0.030 local terms energy: -52.292161 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -9.529 flat angles C4'-P-C4' energy: -10.756 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -9.722 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -147.399906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.399906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.461843 (E_RNA) where: Base-Base interactions energy: -87.919 where: short stacking energy: -32.196 Base-Backbone interact. energy: -0.380 local terms energy: -59.162260 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -264.046035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.046035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.046035 (E_RNA) where: Base-Base interactions energy: -180.622 where: short stacking energy: -72.874 Base-Backbone interact. energy: -0.002 local terms energy: -83.422475 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -254.491267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.491267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.502066 (E_RNA) where: Base-Base interactions energy: -167.168 where: short stacking energy: -71.394 Base-Backbone interact. energy: -0.009 local terms energy: -87.324958 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -246.433774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.433774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.433774 (E_RNA) where: Base-Base interactions energy: -159.408 where: short stacking energy: -65.540 Base-Backbone interact. energy: -0.035 local terms energy: -86.990958 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -247.655410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.655410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.808308 (E_RNA) where: Base-Base interactions energy: -166.755 where: short stacking energy: -70.447 Base-Backbone interact. energy: -0.079 local terms energy: -80.974044 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -233.466489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.466489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.492393 (E_RNA) where: Base-Base interactions energy: -151.558 where: short stacking energy: -61.515 Base-Backbone interact. energy: -0.042 local terms energy: -81.892187 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -165.019859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.019859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.086606 (E_RNA) where: Base-Base interactions energy: -90.241 where: short stacking energy: -49.290 Base-Backbone interact. energy: -0.187 local terms energy: -74.657902 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -9.036 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -174.668480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.668480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.686125 (E_RNA) where: Base-Base interactions energy: -107.074 where: short stacking energy: -44.853 Base-Backbone interact. energy: -0.048 local terms energy: -67.564803 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -159.137323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.137323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.219997 (E_RNA) where: Base-Base interactions energy: -99.520 where: short stacking energy: -40.953 Base-Backbone interact. energy: 1.197 local terms energy: -60.896924 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -167.565320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.565320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.565320 (E_RNA) where: Base-Base interactions energy: -102.995 where: short stacking energy: -40.768 Base-Backbone interact. energy: 1.027 local terms energy: -65.598046 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -13.943 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -133.961447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.961447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.976718 (E_RNA) where: Base-Base interactions energy: -74.116 where: short stacking energy: -33.155 Base-Backbone interact. energy: 0.015 local terms energy: -59.875477 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -253.410424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.410424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.469508 (E_RNA) where: Base-Base interactions energy: -166.401 where: short stacking energy: -73.902 Base-Backbone interact. energy: -0.738 local terms energy: -86.330679 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -251.787425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.787425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.787425 (E_RNA) where: Base-Base interactions energy: -157.861 where: short stacking energy: -71.424 Base-Backbone interact. energy: -0.011 local terms energy: -93.914992 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -245.593266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.593266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.593266 (E_RNA) where: Base-Base interactions energy: -159.573 where: short stacking energy: -65.828 Base-Backbone interact. energy: -0.338 local terms energy: -85.682208 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -239.393645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.393645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.393645 (E_RNA) where: Base-Base interactions energy: -159.582 where: short stacking energy: -68.591 Base-Backbone interact. energy: -0.323 local terms energy: -79.488942 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -242.096970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.096970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.146668 (E_RNA) where: Base-Base interactions energy: -160.420 where: short stacking energy: -71.148 Base-Backbone interact. energy: -0.768 local terms energy: -80.958470 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -173.920032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.920032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.920032 (E_RNA) where: Base-Base interactions energy: -107.917 where: short stacking energy: -49.889 Base-Backbone interact. energy: -0.287 local terms energy: -65.715919 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -163.091988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.091988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.120707 (E_RNA) where: Base-Base interactions energy: -98.355 where: short stacking energy: -39.768 Base-Backbone interact. energy: -0.154 local terms energy: -64.611489 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -9.514 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -164.400435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.400435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.422180 (E_RNA) where: Base-Base interactions energy: -103.915 where: short stacking energy: -48.014 Base-Backbone interact. energy: -0.204 local terms energy: -60.302716 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -144.283994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.283994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.303240 (E_RNA) where: Base-Base interactions energy: -89.601 where: short stacking energy: -33.649 Base-Backbone interact. energy: -0.987 local terms energy: -53.716019 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -0.387 tors. eta vs tors. theta energy: -9.278 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -130.180563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.180563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.224173 (E_RNA) where: Base-Base interactions energy: -80.137 where: short stacking energy: -31.684 Base-Backbone interact. energy: -0.542 local terms energy: -49.545739 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -1.468 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -258.382015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.382015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.382015 (E_RNA) where: Base-Base interactions energy: -182.307 where: short stacking energy: -77.228 Base-Backbone interact. energy: -0.004 local terms energy: -76.071324 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -255.905614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.905614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.905614 (E_RNA) where: Base-Base interactions energy: -164.048 where: short stacking energy: -72.361 Base-Backbone interact. energy: -0.410 local terms energy: -91.447282 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -239.217603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.217603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.217603 (E_RNA) where: Base-Base interactions energy: -158.393 where: short stacking energy: -66.207 Base-Backbone interact. energy: -0.182 local terms energy: -80.642888 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -239.824159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.824159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.824159 (E_RNA) where: Base-Base interactions energy: -157.109 where: short stacking energy: -66.010 Base-Backbone interact. energy: -0.047 local terms energy: -82.668403 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -222.062135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.062135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.304434 (E_RNA) where: Base-Base interactions energy: -147.285 where: short stacking energy: -68.398 Base-Backbone interact. energy: 0.151 local terms energy: -75.170643 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -157.981408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.981408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.988822 (E_RNA) where: Base-Base interactions energy: -96.139 where: short stacking energy: -44.585 Base-Backbone interact. energy: -0.358 local terms energy: -61.491433 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -11.575 flat angles C4'-P-C4' energy: -10.920 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -145.721352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.721352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.734621 (E_RNA) where: Base-Base interactions energy: -88.338 where: short stacking energy: -36.910 Base-Backbone interact. energy: 1.406 local terms energy: -58.803241 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -2.546 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -158.655723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.655723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.723826 (E_RNA) where: Base-Base interactions energy: -94.527 where: short stacking energy: -47.442 Base-Backbone interact. energy: -0.205 local terms energy: -63.992275 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -10.376 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -135.500279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.500279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.580909 (E_RNA) where: Base-Base interactions energy: -73.561 where: short stacking energy: -35.335 Base-Backbone interact. energy: -0.013 local terms energy: -62.007224 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -138.357045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.357045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.665269 (E_RNA) where: Base-Base interactions energy: -86.276 where: short stacking energy: -44.621 Base-Backbone interact. energy: -0.192 local terms energy: -52.197325 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -3.165 tors. eta vs tors. theta energy: -9.375 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -255.734216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.734216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.772923 (E_RNA) where: Base-Base interactions energy: -172.679 where: short stacking energy: -73.402 Base-Backbone interact. energy: -0.049 local terms energy: -83.044960 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -250.560071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.560071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.656065 (E_RNA) where: Base-Base interactions energy: -165.589 where: short stacking energy: -74.703 Base-Backbone interact. energy: -0.092 local terms energy: -84.975066 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -251.412354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.412354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.464406 (E_RNA) where: Base-Base interactions energy: -166.529 where: short stacking energy: -76.902 Base-Backbone interact. energy: -0.000 local terms energy: -84.935389 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -236.855368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.855368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.855368 (E_RNA) where: Base-Base interactions energy: -157.210 where: short stacking energy: -65.823 Base-Backbone interact. energy: -0.026 local terms energy: -79.618974 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -239.316881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.316881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.316881 (E_RNA) where: Base-Base interactions energy: -164.520 where: short stacking energy: -69.074 Base-Backbone interact. energy: -0.320 local terms energy: -74.476997 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -10.932 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -162.802579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.802579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.820678 (E_RNA) where: Base-Base interactions energy: -97.122 where: short stacking energy: -43.930 Base-Backbone interact. energy: -0.149 local terms energy: -65.549793 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -9.980 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -152.508865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.508865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.572457 (E_RNA) where: Base-Base interactions energy: -92.025 where: short stacking energy: -39.178 Base-Backbone interact. energy: -0.181 local terms energy: -60.366626 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -158.763990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.763990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.824228 (E_RNA) where: Base-Base interactions energy: -104.935 where: short stacking energy: -41.562 Base-Backbone interact. energy: -0.280 local terms energy: -53.609357 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -9.104 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -11.629 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -141.211847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.211847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.413973 (E_RNA) where: Base-Base interactions energy: -78.109 where: short stacking energy: -36.419 Base-Backbone interact. energy: -0.006 local terms energy: -63.298977 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -133.638919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.638919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.657673 (E_RNA) where: Base-Base interactions energy: -77.127 where: short stacking energy: -43.657 Base-Backbone interact. energy: -0.271 local terms energy: -56.259812 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -6.124 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -254.646314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.646314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.765682 (E_RNA) where: Base-Base interactions energy: -170.564 where: short stacking energy: -79.367 Base-Backbone interact. energy: -0.003 local terms energy: -84.198038 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -253.461855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.461855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.461855 (E_RNA) where: Base-Base interactions energy: -167.251 where: short stacking energy: -75.544 Base-Backbone interact. energy: -0.123 local terms energy: -86.087506 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -246.725965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.725965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.725965 (E_RNA) where: Base-Base interactions energy: -157.276 where: short stacking energy: -71.267 Base-Backbone interact. energy: -0.007 local terms energy: -89.443548 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -245.473148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.473148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.486410 (E_RNA) where: Base-Base interactions energy: -163.384 where: short stacking energy: -68.346 Base-Backbone interact. energy: -0.100 local terms energy: -82.002712 where: bonds (distance) C4'-P energy: -10.354 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -236.953294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.953294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.959288 (E_RNA) where: Base-Base interactions energy: -165.911 where: short stacking energy: -69.635 Base-Backbone interact. energy: -0.022 local terms energy: -71.026431 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -203.813972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.813972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.860020 (E_RNA) where: Base-Base interactions energy: -138.616 where: short stacking energy: -62.457 Base-Backbone interact. energy: -0.037 local terms energy: -65.206899 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -8.952 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -147.770931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.770931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.795197 (E_RNA) where: Base-Base interactions energy: -77.900 where: short stacking energy: -35.783 Base-Backbone interact. energy: -0.205 local terms energy: -69.689618 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -168.471147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.471147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.471147 (E_RNA) where: Base-Base interactions energy: -106.038 where: short stacking energy: -42.615 Base-Backbone interact. energy: -0.227 local terms energy: -62.205975 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -8.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -139.694375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.694375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.694375 (E_RNA) where: Base-Base interactions energy: -78.752 where: short stacking energy: -36.652 Base-Backbone interact. energy: -0.321 local terms energy: -60.620913 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -120.004751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.004751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.016460 (E_RNA) where: Base-Base interactions energy: -72.735 where: short stacking energy: -30.263 Base-Backbone interact. energy: 0.088 local terms energy: -47.369418 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -0.723 tors. eta vs tors. theta energy: 0.523 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -260.936804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.936804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.936804 (E_RNA) where: Base-Base interactions energy: -179.562 where: short stacking energy: -77.243 Base-Backbone interact. energy: -0.417 local terms energy: -80.958650 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -257.345698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.345698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.397249 (E_RNA) where: Base-Base interactions energy: -172.619 where: short stacking energy: -76.552 Base-Backbone interact. energy: -0.210 local terms energy: -84.568125 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -251.111360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.111360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.158740 (E_RNA) where: Base-Base interactions energy: -173.930 where: short stacking energy: -71.893 Base-Backbone interact. energy: -0.149 local terms energy: -77.080053 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -241.383296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.383296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.383296 (E_RNA) where: Base-Base interactions energy: -157.395 where: short stacking energy: -66.504 Base-Backbone interact. energy: -0.207 local terms energy: -83.780951 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -9.487 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -241.655549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.655549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.725587 (E_RNA) where: Base-Base interactions energy: -158.724 where: short stacking energy: -73.715 Base-Backbone interact. energy: -0.278 local terms energy: -82.723259 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -207.785429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.785429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.865270 (E_RNA) where: Base-Base interactions energy: -140.240 where: short stacking energy: -57.712 Base-Backbone interact. energy: -0.001 local terms energy: -67.623799 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -159.694289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.694289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.727391 (E_RNA) where: Base-Base interactions energy: -98.296 where: short stacking energy: -38.153 Base-Backbone interact. energy: 0.170 local terms energy: -61.600877 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -158.418630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.418630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.418630 (E_RNA) where: Base-Base interactions energy: -98.388 where: short stacking energy: -44.518 Base-Backbone interact. energy: -0.111 local terms energy: -59.918757 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -10.264 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -10.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -162.889715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.889715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.917798 (E_RNA) where: Base-Base interactions energy: -99.690 where: short stacking energy: -47.462 Base-Backbone interact. energy: -0.859 local terms energy: -62.368854 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -127.763226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.763226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.763226 (E_RNA) where: Base-Base interactions energy: -74.017 where: short stacking energy: -31.675 Base-Backbone interact. energy: -1.405 local terms energy: -52.341035 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -9.584 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -253.058052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.058052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.115061 (E_RNA) where: Base-Base interactions energy: -166.407 where: short stacking energy: -75.877 Base-Backbone interact. energy: -0.186 local terms energy: -86.521959 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -251.858069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.858069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.895656 (E_RNA) where: Base-Base interactions energy: -163.357 where: short stacking energy: -74.751 Base-Backbone interact. energy: -0.002 local terms energy: -88.537087 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -249.909186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.909186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.959881 (E_RNA) where: Base-Base interactions energy: -164.962 where: short stacking energy: -72.072 Base-Backbone interact. energy: -0.104 local terms energy: -84.893787 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -241.367347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.367347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.405374 (E_RNA) where: Base-Base interactions energy: -165.181 where: short stacking energy: -72.641 Base-Backbone interact. energy: -0.037 local terms energy: -76.187668 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -236.018500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.018500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.056481 (E_RNA) where: Base-Base interactions energy: -163.844 where: short stacking energy: -70.092 Base-Backbone interact. energy: -0.278 local terms energy: -71.935247 where: bonds (distance) C4'-P energy: -9.670 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -18.779 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: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -204.049429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.049429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.075733 (E_RNA) where: Base-Base interactions energy: -127.177 where: short stacking energy: -56.524 Base-Backbone interact. energy: 0.387 local terms energy: -77.285969 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -154.234168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.234168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.235714 (E_RNA) where: Base-Base interactions energy: -97.401 where: short stacking energy: -39.383 Base-Backbone interact. energy: -0.804 local terms energy: -56.030593 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -9.257 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -8.004 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -156.408079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.408079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.410393 (E_RNA) where: Base-Base interactions energy: -96.772 where: short stacking energy: -39.949 Base-Backbone interact. energy: -0.256 local terms energy: -59.382062 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -4.261 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -153.605486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.605486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.701930 (E_RNA) where: Base-Base interactions energy: -89.524 where: short stacking energy: -42.264 Base-Backbone interact. energy: -0.322 local terms energy: -63.855918 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -130.098628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.098628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.134232 (E_RNA) where: Base-Base interactions energy: -72.837 where: short stacking energy: -36.720 Base-Backbone interact. energy: 2.040 local terms energy: -59.336887 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -258.747418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.747418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.773775 (E_RNA) where: Base-Base interactions energy: -177.746 where: short stacking energy: -80.597 Base-Backbone interact. energy: -0.101 local terms energy: -80.926843 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -22.066 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: 493 Temperature: 0.950000 Total energy: -249.269001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.269001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.269001 (E_RNA) where: Base-Base interactions energy: -163.347 where: short stacking energy: -69.285 Base-Backbone interact. energy: -0.042 local terms energy: -85.879977 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -244.992930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.992930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.997866 (E_RNA) where: Base-Base interactions energy: -169.743 where: short stacking energy: -77.627 Base-Backbone interact. energy: -0.005 local terms energy: -75.250274 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -242.357520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.357520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.413587 (E_RNA) where: Base-Base interactions energy: -161.456 where: short stacking energy: -68.688 Base-Backbone interact. energy: -0.051 local terms energy: -80.905893 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -239.477045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.477045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.481791 (E_RNA) where: Base-Base interactions energy: -163.385 where: short stacking energy: -68.518 Base-Backbone interact. energy: -0.912 local terms energy: -75.185112 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -214.169095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.169095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.280731 (E_RNA) where: Base-Base interactions energy: -138.789 where: short stacking energy: -59.679 Base-Backbone interact. energy: -0.089 local terms energy: -75.403535 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -149.437827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.437827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.437827 (E_RNA) where: Base-Base interactions energy: -90.804 where: short stacking energy: -38.119 Base-Backbone interact. energy: -0.111 local terms energy: -58.523179 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -3.246 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -177.452858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.452858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.654763 (E_RNA) where: Base-Base interactions energy: -103.710 where: short stacking energy: -48.117 Base-Backbone interact. energy: -0.411 local terms energy: -73.534482 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -145.779785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.779785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.784198 (E_RNA) where: Base-Base interactions energy: -86.233 where: short stacking energy: -42.466 Base-Backbone interact. energy: -0.164 local terms energy: -59.387319 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -6.039 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -153.867942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.867942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.936795 (E_RNA) where: Base-Base interactions energy: -94.636 where: short stacking energy: -43.660 Base-Backbone interact. energy: -0.202 local terms energy: -59.098826 where: bonds (distance) C4'-P energy: -9.944 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -247.032362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.032362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.032362 (E_RNA) where: Base-Base interactions energy: -166.798 where: short stacking energy: -73.549 Base-Backbone interact. energy: -0.012 local terms energy: -80.221651 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -18.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -257.995992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.995992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.995992 (E_RNA) where: Base-Base interactions energy: -171.531 where: short stacking energy: -71.615 Base-Backbone interact. energy: -0.319 local terms energy: -86.145823 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -240.917815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.917815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.918713 (E_RNA) where: Base-Base interactions energy: -163.850 where: short stacking energy: -72.552 Base-Backbone interact. energy: -0.328 local terms energy: -76.741160 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -20.605 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -236.710830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.710830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.710830 (E_RNA) where: Base-Base interactions energy: -156.803 where: short stacking energy: -68.409 Base-Backbone interact. energy: -0.513 local terms energy: -79.394937 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -249.574124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.574124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.574124 (E_RNA) where: Base-Base interactions energy: -169.358 where: short stacking energy: -74.230 Base-Backbone interact. energy: -0.125 local terms energy: -80.090415 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -21.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -215.511119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.511119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.517342 (E_RNA) where: Base-Base interactions energy: -148.189 where: short stacking energy: -62.963 Base-Backbone interact. energy: -0.007 local terms energy: -67.321276 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -155.519212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.519212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.519212 (E_RNA) where: Base-Base interactions energy: -100.115 where: short stacking energy: -45.166 Base-Backbone interact. energy: -0.418 local terms energy: -54.985683 where: bonds (distance) C4'-P energy: -9.437 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -12.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -150.544794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.544794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.544794 (E_RNA) where: Base-Base interactions energy: -94.286 where: short stacking energy: -43.474 Base-Backbone interact. energy: 0.232 local terms energy: -56.491128 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -139.970774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.970774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.119008 (E_RNA) where: Base-Base interactions energy: -85.603 where: short stacking energy: -40.988 Base-Backbone interact. energy: -0.258 local terms energy: -54.258068 where: bonds (distance) C4'-P energy: -8.686 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -1.969 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -139.962268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.962268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.962268 (E_RNA) where: Base-Base interactions energy: -91.721 where: short stacking energy: -46.397 Base-Backbone interact. energy: 0.972 local terms energy: -49.213954 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -8.647 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -4.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -247.613054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.613054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.632096 (E_RNA) where: Base-Base interactions energy: -169.289 where: short stacking energy: -68.364 Base-Backbone interact. energy: -0.197 local terms energy: -78.146293 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -251.631004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.631004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.647745 (E_RNA) where: Base-Base interactions energy: -167.723 where: short stacking energy: -76.647 Base-Backbone interact. energy: 1.063 local terms energy: -84.988246 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -247.891996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.891996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.012267 (E_RNA) where: Base-Base interactions energy: -163.269 where: short stacking energy: -71.950 Base-Backbone interact. energy: -0.097 local terms energy: -84.647099 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -242.990513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.990513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.032919 (E_RNA) where: Base-Base interactions energy: -160.035 where: short stacking energy: -70.785 Base-Backbone interact. energy: -0.008 local terms energy: -82.990638 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -246.286175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.286175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.286660 (E_RNA) where: Base-Base interactions energy: -157.089 where: short stacking energy: -65.177 Base-Backbone interact. energy: -0.471 local terms energy: -88.726816 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -164.964728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.964728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.983406 (E_RNA) where: Base-Base interactions energy: -100.204 where: short stacking energy: -45.616 Base-Backbone interact. energy: -0.054 local terms energy: -64.725687 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -168.656654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.656654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.690270 (E_RNA) where: Base-Base interactions energy: -103.188 where: short stacking energy: -44.971 Base-Backbone interact. energy: -0.144 local terms energy: -65.357901 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -142.157117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.157117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.338207 (E_RNA) where: Base-Base interactions energy: -85.732 where: short stacking energy: -45.772 Base-Backbone interact. energy: 0.566 local terms energy: -57.171939 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -10.494 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -160.392682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.392682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.746591 (E_RNA) where: Base-Base interactions energy: -96.833 where: short stacking energy: -43.176 Base-Backbone interact. energy: -0.164 local terms energy: -63.749622 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -138.144868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.144868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.144868 (E_RNA) where: Base-Base interactions energy: -90.774 where: short stacking energy: -39.932 Base-Backbone interact. energy: -0.192 local terms energy: -47.179621 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -1.616 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -252.721305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.721305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.721305 (E_RNA) where: Base-Base interactions energy: -167.423 where: short stacking energy: -74.558 Base-Backbone interact. energy: -0.081 local terms energy: -85.216972 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -248.695150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.695150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.724379 (E_RNA) where: Base-Base interactions energy: -164.108 where: short stacking energy: -69.365 Base-Backbone interact. energy: -0.009 local terms energy: -84.607606 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -248.291690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.291690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.331666 (E_RNA) where: Base-Base interactions energy: -159.588 where: short stacking energy: -69.221 Base-Backbone interact. energy: 0.379 local terms energy: -89.122259 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -241.250698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.250698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.314218 (E_RNA) where: Base-Base interactions energy: -155.217 where: short stacking energy: -66.372 Base-Backbone interact. energy: -0.875 local terms energy: -85.222679 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -247.127717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.127717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.328906 (E_RNA) where: Base-Base interactions energy: -157.605 where: short stacking energy: -67.780 Base-Backbone interact. energy: -0.728 local terms energy: -88.995840 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -162.796398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.796398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.974080 (E_RNA) where: Base-Base interactions energy: -94.988 where: short stacking energy: -42.369 Base-Backbone interact. energy: -0.631 local terms energy: -67.355044 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -171.056222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.056222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.165998 (E_RNA) where: Base-Base interactions energy: -104.801 where: short stacking energy: -42.593 Base-Backbone interact. energy: -0.055 local terms energy: -66.309902 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -9.888 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -148.060169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.060169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.088342 (E_RNA) where: Base-Base interactions energy: -89.499 where: short stacking energy: -46.474 Base-Backbone interact. energy: -0.007 local terms energy: -58.582233 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -4.628 tors. eta vs tors. theta energy: -10.642 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -183.484299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.484299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.526725 (E_RNA) where: Base-Base interactions energy: -124.574 where: short stacking energy: -56.283 Base-Backbone interact. energy: -0.018 local terms energy: -58.934167 where: bonds (distance) C4'-P energy: -6.151 bonds (distance) P-C4' energy: -11.485 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -16.234 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -140.720145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.720145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.826144 (E_RNA) where: Base-Base interactions energy: -81.334 where: short stacking energy: -35.777 Base-Backbone interact. energy: -0.113 local terms energy: -59.378399 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -6.671 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -260.886452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.886452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.886452 (E_RNA) where: Base-Base interactions energy: -177.921 where: short stacking energy: -76.087 Base-Backbone interact. energy: -0.920 local terms energy: -82.044908 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -21.611 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -250.376248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.376248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.376248 (E_RNA) where: Base-Base interactions energy: -169.363 where: short stacking energy: -74.313 Base-Backbone interact. energy: -0.126 local terms energy: -80.886546 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -246.476489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.476489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.535882 (E_RNA) where: Base-Base interactions energy: -168.783 where: short stacking energy: -72.990 Base-Backbone interact. energy: -0.129 local terms energy: -77.624142 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -246.346102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.346102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.455319 (E_RNA) where: Base-Base interactions energy: -162.920 where: short stacking energy: -72.276 Base-Backbone interact. energy: -0.007 local terms energy: -83.528751 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -237.210787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.210787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.248897 (E_RNA) where: Base-Base interactions energy: -162.417 where: short stacking energy: -71.169 Base-Backbone interact. energy: -0.133 local terms energy: -74.699158 where: bonds (distance) C4'-P energy: -11.064 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -22.994 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: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -188.849324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.849324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.849324 (E_RNA) where: Base-Base interactions energy: -108.749 where: short stacking energy: -48.228 Base-Backbone interact. energy: -0.137 local terms energy: -79.963495 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -168.315923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.315923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.315923 (E_RNA) where: Base-Base interactions energy: -105.370 where: short stacking energy: -53.719 Base-Backbone interact. energy: -0.255 local terms energy: -62.691140 where: bonds (distance) C4'-P energy: -8.537 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -168.390675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.390675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.390675 (E_RNA) where: Base-Base interactions energy: -111.759 where: short stacking energy: -38.438 Base-Backbone interact. energy: -0.660 local terms energy: -55.971205 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -9.625 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -7.484 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -140.801468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.801468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.983091 (E_RNA) where: Base-Base interactions energy: -83.668 where: short stacking energy: -41.619 Base-Backbone interact. energy: -0.087 local terms energy: -57.228781 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -10.531 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -10.821 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -139.871820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.871820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.038070 (E_RNA) where: Base-Base interactions energy: -83.119 where: short stacking energy: -39.060 Base-Backbone interact. energy: -0.140 local terms energy: -56.779680 where: bonds (distance) C4'-P energy: -8.569 bonds (distance) P-C4' energy: -11.949 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -257.731642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.731642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.731642 (E_RNA) where: Base-Base interactions energy: -176.549 where: short stacking energy: -77.377 Base-Backbone interact. energy: -0.008 local terms energy: -81.174643 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -25.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -252.681918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.681918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.691053 (E_RNA) where: Base-Base interactions energy: -166.787 where: short stacking energy: -75.158 Base-Backbone interact. energy: -0.109 local terms energy: -85.794322 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -251.491767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.491767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.496760 (E_RNA) where: Base-Base interactions energy: -172.131 where: short stacking energy: -71.148 Base-Backbone interact. energy: -0.619 local terms energy: -78.746068 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -240.998042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.998042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.998042 (E_RNA) where: Base-Base interactions energy: -165.431 where: short stacking energy: -69.203 Base-Backbone interact. energy: -0.093 local terms energy: -75.473927 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -11.618 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -241.262446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.262446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.318659 (E_RNA) where: Base-Base interactions energy: -161.993 where: short stacking energy: -71.464 Base-Backbone interact. energy: -0.873 local terms energy: -78.452435 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -155.229037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.229037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.239695 (E_RNA) where: Base-Base interactions energy: -90.645 where: short stacking energy: -39.207 Base-Backbone interact. energy: -0.185 local terms energy: -64.409837 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -166.443433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.443433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.479470 (E_RNA) where: Base-Base interactions energy: -106.031 where: short stacking energy: -40.016 Base-Backbone interact. energy: 0.429 local terms energy: -60.877543 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -11.698 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -149.477975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.477975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.589320 (E_RNA) where: Base-Base interactions energy: -91.910 where: short stacking energy: -40.041 Base-Backbone interact. energy: -0.177 local terms energy: -57.502365 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -9.518 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -138.127692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.127692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.273286 (E_RNA) where: Base-Base interactions energy: -74.663 where: short stacking energy: -33.821 Base-Backbone interact. energy: 0.104 local terms energy: -63.714371 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -6.901 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -129.516730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.516730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.608821 (E_RNA) where: Base-Base interactions energy: -68.590 where: short stacking energy: -34.738 Base-Backbone interact. energy: -0.077 local terms energy: -60.942496 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -4.300 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -256.809367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.809367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.812323 (E_RNA) where: Base-Base interactions energy: -167.461 where: short stacking energy: -70.887 Base-Backbone interact. energy: -0.022 local terms energy: -89.329475 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -252.942893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.942893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.072465 (E_RNA) where: Base-Base interactions energy: -171.830 where: short stacking energy: -75.365 Base-Backbone interact. energy: -0.005 local terms energy: -81.237645 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -21.229 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: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -242.585335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.585335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.585335 (E_RNA) where: Base-Base interactions energy: -159.148 where: short stacking energy: -72.420 Base-Backbone interact. energy: -0.024 local terms energy: -83.413634 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -247.777332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.777332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.984734 (E_RNA) where: Base-Base interactions energy: -163.627 where: short stacking energy: -72.438 Base-Backbone interact. energy: -0.011 local terms energy: -84.347596 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -244.392153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.392153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.392153 (E_RNA) where: Base-Base interactions energy: -164.326 where: short stacking energy: -69.302 Base-Backbone interact. energy: -0.008 local terms energy: -80.058277 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -193.815670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.815670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.835954 (E_RNA) where: Base-Base interactions energy: -121.494 where: short stacking energy: -42.897 Base-Backbone interact. energy: -0.216 local terms energy: -72.126256 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -148.812241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.812241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.034345 (E_RNA) where: Base-Base interactions energy: -93.464 where: short stacking energy: -45.159 Base-Backbone interact. energy: -0.112 local terms energy: -55.458455 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -146.106756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.106756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.257229 (E_RNA) where: Base-Base interactions energy: -86.709 where: short stacking energy: -33.619 Base-Backbone interact. energy: -0.308 local terms energy: -59.240068 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -7.802 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -6.272 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -143.538218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.538218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.617307 (E_RNA) where: Base-Base interactions energy: -85.185 where: short stacking energy: -40.817 Base-Backbone interact. energy: 0.592 local terms energy: -59.025254 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -4.613 tors. eta vs tors. theta energy: -10.238 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -137.936936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.936936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.946268 (E_RNA) where: Base-Base interactions energy: -87.632 where: short stacking energy: -41.526 Base-Backbone interact. energy: -0.003 local terms energy: -50.311408 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -9.904 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -4.920 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -255.237543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.237543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.246801 (E_RNA) where: Base-Base interactions energy: -172.750 where: short stacking energy: -76.148 Base-Backbone interact. energy: -0.505 local terms energy: -81.991973 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -254.119850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.119850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.120724 (E_RNA) where: Base-Base interactions energy: -172.573 where: short stacking energy: -71.800 Base-Backbone interact. energy: -0.311 local terms energy: -81.237052 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -24.749 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: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -244.206827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.206827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.346316 (E_RNA) where: Base-Base interactions energy: -160.358 where: short stacking energy: -70.879 Base-Backbone interact. energy: -0.236 local terms energy: -83.752014 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -239.669842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.669842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.676008 (E_RNA) where: Base-Base interactions energy: -155.327 where: short stacking energy: -68.146 Base-Backbone interact. energy: -0.033 local terms energy: -84.316261 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -230.737112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.737112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.043514 (E_RNA) where: Base-Base interactions energy: -150.008 where: short stacking energy: -74.970 Base-Backbone interact. energy: -0.014 local terms energy: -81.022115 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -26.000 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: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -215.729113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.729113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.760664 (E_RNA) where: Base-Base interactions energy: -148.636 where: short stacking energy: -63.788 Base-Backbone interact. energy: -0.026 local terms energy: -67.098173 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -9.022 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -169.376156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.376156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.376156 (E_RNA) where: Base-Base interactions energy: -102.005 where: short stacking energy: -47.053 Base-Backbone interact. energy: -0.127 local terms energy: -67.244540 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -167.727851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.727851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.737242 (E_RNA) where: Base-Base interactions energy: -106.012 where: short stacking energy: -32.312 Base-Backbone interact. energy: 0.888 local terms energy: -62.613665 where: bonds (distance) C4'-P energy: -8.396 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -9.942 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -136.934237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.934237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.934327 (E_RNA) where: Base-Base interactions energy: -70.603 where: short stacking energy: -40.271 Base-Backbone interact. energy: -1.078 local terms energy: -65.253392 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -12.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -135.889563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.889563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.974172 (E_RNA) where: Base-Base interactions energy: -75.551 where: short stacking energy: -35.152 Base-Backbone interact. energy: -0.245 local terms energy: -60.177862 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -5.391 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -260.956263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.956263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.019745 (E_RNA) where: Base-Base interactions energy: -169.999 where: short stacking energy: -69.863 Base-Backbone interact. energy: -0.003 local terms energy: -91.018587 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -248.381191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.381191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.381191 (E_RNA) where: Base-Base interactions energy: -165.821 where: short stacking energy: -73.974 Base-Backbone interact. energy: -0.024 local terms energy: -82.536628 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -251.935774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.935774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.935912 (E_RNA) where: Base-Base interactions energy: -162.019 where: short stacking energy: -73.430 Base-Backbone interact. energy: -0.920 local terms energy: -88.996951 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -244.270561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.270561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.281808 (E_RNA) where: Base-Base interactions energy: -172.321 where: short stacking energy: -68.050 Base-Backbone interact. energy: -0.005 local terms energy: -71.955425 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -236.547743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.547743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.547743 (E_RNA) where: Base-Base interactions energy: -155.451 where: short stacking energy: -63.022 Base-Backbone interact. energy: -0.014 local terms energy: -81.083154 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -194.938244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.938244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.149809 (E_RNA) where: Base-Base interactions energy: -123.821 where: short stacking energy: -53.407 Base-Backbone interact. energy: -0.042 local terms energy: -71.287202 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -182.838518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.838518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.870352 (E_RNA) where: Base-Base interactions energy: -120.919 where: short stacking energy: -57.677 Base-Backbone interact. energy: -0.240 local terms energy: -61.712099 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -145.797455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.797455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.860313 (E_RNA) where: Base-Base interactions energy: -85.263 where: short stacking energy: -45.802 Base-Backbone interact. energy: -0.105 local terms energy: -60.491836 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -11.174 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -135.531699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.531699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.665605 (E_RNA) where: Base-Base interactions energy: -84.148 where: short stacking energy: -38.308 Base-Backbone interact. energy: -0.233 local terms energy: -51.284907 where: bonds (distance) C4'-P energy: -8.548 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -11.016 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -5.109 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -134.593577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.593577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.650931 (E_RNA) where: Base-Base interactions energy: -82.156 where: short stacking energy: -45.530 Base-Backbone interact. energy: -0.477 local terms energy: -52.017359 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: 3.570 tors. eta vs tors. theta energy: -14.484 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15832410 moves confirmed later: 18387862 all moves confirmed: 34220272 percent of confirmed moves: 4.277534 current total energy: -229.382288 recalc. total energy: -229.382288 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 16433571 moves confirmed later: 19206132 all moves confirmed: 35639703 percent of confirmed moves: 4.454963 current total energy: -211.129900 recalc. total energy: -211.129900 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14718992 moves confirmed later: 16870909 all moves confirmed: 31589901 percent of confirmed moves: 3.948738 current total energy: -201.331711 recalc. total energy: -201.331711 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 20631170 moves confirmed later: 24921977 all moves confirmed: 45553147 percent of confirmed moves: 5.694143 current total energy: -215.718822 recalc. total energy: -215.718822 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15557876 moves confirmed later: 17997505 all moves confirmed: 33555381 percent of confirmed moves: 4.194423 current total energy: -171.051859 recalc. total energy: -171.051859 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 12920688 moves confirmed later: 14390908 all moves confirmed: 27311596 percent of confirmed moves: 3.413950 current total energy: -203.329529 recalc. total energy: -203.329529 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13725972 moves confirmed later: 15494065 all moves confirmed: 29220037 percent of confirmed moves: 3.652505 current total energy: -86.134559 recalc. total energy: -86.134559 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 17213147 moves confirmed later: 20271129 all moves confirmed: 37484276 percent of confirmed moves: 4.685535 current total energy: -96.059583 recalc. total energy: -96.059583 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 19701276 moves confirmed later: 23663421 all moves confirmed: 43364697 percent of confirmed moves: 5.420587 current total energy: -92.608826 recalc. total energy: -92.608826 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 17986793 moves confirmed later: 21311889 all moves confirmed: 39298682 percent of confirmed moves: 4.912335 current total energy: -71.627421 recalc. total energy: -71.627421 out arg RESULTS//1/hsa-miR-9-5p-13733f8f_01 Time of doing 8000000 iterations: 2316.343 seconds