SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAA 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((..((.........)).))........_ nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAA 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((..((.........)).))........_ nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAA 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((..((.........)).))........_ nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAA 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((..((.........)).))........_ nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAA 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((..((.........)).))........_ nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAA 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((..((.........)).))........_ nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAA 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((..((.........)).))........_ nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAA 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((..((.........)).))........_ nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAA 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((..((.........)).))........_ nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.1-30-b7272514/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAA 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((..((.........)).))........_ nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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: 33.576935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 33.576935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.875695 (E_RNA) where: Base-Base interactions energy: -2.462 where: short stacking energy: -2.462 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 147.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 33.576935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 33.576935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.875695 (E_RNA) where: Base-Base interactions energy: -2.462 where: short stacking energy: -2.462 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 147.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 33.576935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 33.576935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.875695 (E_RNA) where: Base-Base interactions energy: -2.462 where: short stacking energy: -2.462 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 147.453 (S_DIST_RNA) chem. 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: 33.576935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 33.576935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.875695 (E_RNA) where: Base-Base interactions energy: -2.462 where: short stacking energy: -2.462 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 147.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 33.576935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 33.576935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.875695 (E_RNA) where: Base-Base interactions energy: -2.462 where: short stacking energy: -2.462 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 147.453 (S_DIST_RNA) chem. 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: 33.576935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 33.576935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.875695 (E_RNA) where: Base-Base interactions energy: -2.462 where: short stacking energy: -2.462 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 147.453 (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: 1 Temperature: 1.200000 Total energy: 33.576935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 33.576935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.875695 (E_RNA) where: Base-Base interactions energy: -2.462 where: short stacking energy: -2.462 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 147.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 33.576935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 33.576935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.875695 (E_RNA) where: Base-Base interactions energy: -2.462 where: short stacking energy: -2.462 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 147.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 33.576935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 33.576935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.875695 (E_RNA) where: Base-Base interactions energy: -2.462 where: short stacking energy: -2.462 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 147.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 33.576935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 33.576935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.875695 (E_RNA) where: Base-Base interactions energy: -2.462 where: short stacking energy: -2.462 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 147.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -197.868335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.868335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.177486 (E_RNA) where: Base-Base interactions energy: -105.479 where: short stacking energy: -66.643 Base-Backbone interact. energy: -0.090 local terms energy: -94.608399 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -231.462195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.462195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.597985 (E_RNA) where: Base-Base interactions energy: -143.930 where: short stacking energy: -71.415 Base-Backbone interact. energy: -1.238 local terms energy: -86.429970 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -18.200 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -197.785996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.785996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.154344 (E_RNA) where: Base-Base interactions energy: -113.212 where: short stacking energy: -59.853 Base-Backbone interact. energy: -0.226 local terms energy: -85.715906 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -230.392654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.392654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.392654 (E_RNA) where: Base-Base interactions energy: -142.793 where: short stacking energy: -78.484 Base-Backbone interact. energy: -0.460 local terms energy: -87.139613 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 1.100000 Total energy: -165.735674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.735674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.466466 (E_RNA) where: Base-Base interactions energy: -94.574 where: short stacking energy: -57.189 Base-Backbone interact. energy: 0.530 local terms energy: -72.423286 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -7.878 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -166.910016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.910016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.480779 (E_RNA) where: Base-Base interactions energy: -101.929 where: short stacking energy: -58.337 Base-Backbone interact. energy: 0.643 local terms energy: -67.194631 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -13.032 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -169.886418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.886418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.516632 (E_RNA) where: Base-Base interactions energy: -95.796 where: short stacking energy: -46.215 Base-Backbone interact. energy: -1.008 local terms energy: -73.712970 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -133.202064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.202064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.305303 (E_RNA) where: Base-Base interactions energy: -66.746 where: short stacking energy: -29.637 Base-Backbone interact. energy: -0.340 local terms energy: -71.219634 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 5.103 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -148.533437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.533437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.786812 (E_RNA) where: Base-Base interactions energy: -87.225 where: short stacking energy: -39.944 Base-Backbone interact. energy: -1.112 local terms energy: -63.449259 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -156.195530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.195530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.195530 (E_RNA) where: Base-Base interactions energy: -95.580 where: short stacking energy: -43.817 Base-Backbone interact. energy: -0.424 local terms energy: -60.191567 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: 0.734 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -196.539110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.539110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.969172 (E_RNA) where: Base-Base interactions energy: -107.890 where: short stacking energy: -72.005 Base-Backbone interact. energy: -0.251 local terms energy: -91.828835 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -257.839469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.839469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.929567 (E_RNA) where: Base-Base interactions energy: -149.697 where: short stacking energy: -85.607 Base-Backbone interact. energy: -0.023 local terms energy: -108.209688 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -209.944902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.944902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.865570 (E_RNA) where: Base-Base interactions energy: -124.138 where: short stacking energy: -69.906 Base-Backbone interact. energy: -0.486 local terms energy: -86.241622 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -15.376 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -240.035565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.035565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.109547 (E_RNA) where: Base-Base interactions energy: -139.474 where: short stacking energy: -80.898 Base-Backbone interact. energy: -0.234 local terms energy: -100.401258 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -27.156 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -171.994119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.994119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.994119 (E_RNA) where: Base-Base interactions energy: -89.862 where: short stacking energy: -38.196 Base-Backbone interact. energy: -0.121 local terms energy: -82.011115 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -167.216642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.216642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.952078 (E_RNA) where: Base-Base interactions energy: -97.636 where: short stacking energy: -43.217 Base-Backbone interact. energy: -0.246 local terms energy: -70.070198 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -4.467 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -186.521691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.521691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.629011 (E_RNA) where: Base-Base interactions energy: -110.463 where: short stacking energy: -61.337 Base-Backbone interact. energy: -0.492 local terms energy: -75.674283 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -195.575610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.575610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.916170 (E_RNA) where: Base-Base interactions energy: -124.931 where: short stacking energy: -61.522 Base-Backbone interact. energy: -0.951 local terms energy: -70.034545 where: bonds (distance) C4'-P energy: -10.204 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -141.047461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.047461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.333672 (E_RNA) where: Base-Base interactions energy: -94.398 where: short stacking energy: -53.237 Base-Backbone interact. energy: 0.559 local terms energy: -50.494607 where: bonds (distance) C4'-P energy: -10.750 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: -3.709 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -174.185790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.185790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.309648 (E_RNA) where: Base-Base interactions energy: -105.374 where: short stacking energy: -48.080 Base-Backbone interact. energy: -0.133 local terms energy: -68.802842 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -274.505909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.505909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.571848 (E_RNA) where: Base-Base interactions energy: -170.434 where: short stacking energy: -106.586 Base-Backbone interact. energy: -0.061 local terms energy: -104.076635 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -32.477 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -191.056816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.056816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.454841 (E_RNA) where: Base-Base interactions energy: -109.575 where: short stacking energy: -56.670 Base-Backbone interact. energy: -0.363 local terms energy: -84.517257 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -8.840 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -253.586001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.586001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.611168 (E_RNA) where: Base-Base interactions energy: -154.654 where: short stacking energy: -92.187 Base-Backbone interact. energy: -0.399 local terms energy: -98.557755 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -22.525 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -198.840463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.840463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.877189 (E_RNA) where: Base-Base interactions energy: -114.027 where: short stacking energy: -63.479 Base-Backbone interact. energy: -0.425 local terms energy: -85.425027 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -12.321 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -191.432001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.432001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.432001 (E_RNA) where: Base-Base interactions energy: -113.458 where: short stacking energy: -54.930 Base-Backbone interact. energy: 1.083 local terms energy: -79.056186 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -5.114 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: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -200.220277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.220277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.626398 (E_RNA) where: Base-Base interactions energy: -119.369 where: short stacking energy: -74.581 Base-Backbone interact. energy: -0.012 local terms energy: -83.245464 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -206.574319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.574319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.608575 (E_RNA) where: Base-Base interactions energy: -128.462 where: short stacking energy: -68.561 Base-Backbone interact. energy: 0.261 local terms energy: -78.407557 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -15.808 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -212.919096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.919096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.974236 (E_RNA) where: Base-Base interactions energy: -123.321 where: short stacking energy: -64.751 Base-Backbone interact. energy: 1.507 local terms energy: -91.159819 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -17.520 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -183.689955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.689955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.981374 (E_RNA) where: Base-Base interactions energy: -117.225 where: short stacking energy: -46.266 Base-Backbone interact. energy: -0.557 local terms energy: -68.199879 where: bonds (distance) C4'-P energy: -8.126 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -9.631 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -143.244432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.244432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.164987 (E_RNA) where: Base-Base interactions energy: -78.535 where: short stacking energy: -46.653 Base-Backbone interact. energy: -0.191 local terms energy: -66.438981 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -280.487988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.487988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.551964 (E_RNA) where: Base-Base interactions energy: -174.232 where: short stacking energy: -98.977 Base-Backbone interact. energy: -0.079 local terms energy: -106.241074 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -270.356153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.356153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.366466 (E_RNA) where: Base-Base interactions energy: -173.366 where: short stacking energy: -87.266 Base-Backbone interact. energy: -0.437 local terms energy: -96.563624 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -198.303079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.303079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.622512 (E_RNA) where: Base-Base interactions energy: -113.446 where: short stacking energy: -69.480 Base-Backbone interact. energy: -0.213 local terms energy: -86.963522 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -204.528506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.528506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.528506 (E_RNA) where: Base-Base interactions energy: -129.912 where: short stacking energy: -63.674 Base-Backbone interact. energy: 0.853 local terms energy: -75.469909 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -9.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -188.470169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.470169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.361014 (E_RNA) where: Base-Base interactions energy: -107.030 where: short stacking energy: -63.197 Base-Backbone interact. energy: -0.566 local terms energy: -81.764750 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -15.847 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -225.128974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.128974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.209296 (E_RNA) where: Base-Base interactions energy: -136.922 where: short stacking energy: -67.967 Base-Backbone interact. energy: -0.121 local terms energy: -88.165923 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -17.341 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: 5 Temperature: 1.200000 Total energy: -202.684720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.684720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.662975 (E_RNA) where: Base-Base interactions energy: -114.594 where: short stacking energy: -66.750 Base-Backbone interact. energy: -0.018 local terms energy: -90.051030 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 1.978 (S_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: 5 Temperature: 1.250000 Total energy: -188.316320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.316320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.664537 (E_RNA) where: Base-Base interactions energy: -104.424 where: short stacking energy: -53.449 Base-Backbone interact. energy: -0.306 local terms energy: -83.934665 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -9.036 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -196.884329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.884329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.938803 (E_RNA) where: Base-Base interactions energy: -125.717 where: short stacking energy: -60.397 Base-Backbone interact. energy: -0.207 local terms energy: -71.015173 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -10.861 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -143.918240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.918240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.478047 (E_RNA) where: Base-Base interactions energy: -80.373 where: short stacking energy: -46.315 Base-Backbone interact. energy: -0.064 local terms energy: -65.041107 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -275.333994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.333994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.422524 (E_RNA) where: Base-Base interactions energy: -179.913 where: short stacking energy: -87.799 Base-Backbone interact. energy: -0.262 local terms energy: -95.247631 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -276.800145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.800145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.942267 (E_RNA) where: Base-Base interactions energy: -167.248 where: short stacking energy: -92.269 Base-Backbone interact. energy: -0.141 local terms energy: -109.553394 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -26.930 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: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -236.071435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.071435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.071435 (E_RNA) where: Base-Base interactions energy: -151.715 where: short stacking energy: -66.061 Base-Backbone interact. energy: -0.186 local terms energy: -84.170607 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -10.673 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -207.864727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.864727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.478555 (E_RNA) where: Base-Base interactions energy: -123.184 where: short stacking energy: -66.076 Base-Backbone interact. energy: -0.090 local terms energy: -87.204773 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -232.725753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.725753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.774428 (E_RNA) where: Base-Base interactions energy: -144.688 where: short stacking energy: -71.978 Base-Backbone interact. energy: -0.169 local terms energy: -87.916998 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -16.462 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: 6 Temperature: 1.150000 Total energy: -226.040391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.040391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.698706 (E_RNA) where: Base-Base interactions energy: -132.590 where: short stacking energy: -79.000 Base-Backbone interact. energy: 0.184 local terms energy: -96.292638 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -199.498314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.498314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.032642 (E_RNA) where: Base-Base interactions energy: -119.851 where: short stacking energy: -69.983 Base-Backbone interact. energy: 2.075 local terms energy: -84.256245 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -188.868694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.868694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.936968 (E_RNA) where: Base-Base interactions energy: -114.303 where: short stacking energy: -60.355 Base-Backbone interact. energy: -0.033 local terms energy: -74.601625 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -12.253 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -139.179683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.179683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.926956 (E_RNA) where: Base-Base interactions energy: -74.042 where: short stacking energy: -46.578 Base-Backbone interact. energy: -0.098 local terms energy: -66.787219 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -1.178 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -158.563320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.563320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.720866 (E_RNA) where: Base-Base interactions energy: -90.641 where: short stacking energy: -40.999 Base-Backbone interact. energy: -0.554 local terms energy: -67.525330 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -1.749 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: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -264.339003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.339003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.577268 (E_RNA) where: Base-Base interactions energy: -159.349 where: short stacking energy: -97.039 Base-Backbone interact. energy: -0.566 local terms energy: -104.661955 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -239.900312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.900312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.906968 (E_RNA) where: Base-Base interactions energy: -141.233 where: short stacking energy: -73.541 Base-Backbone interact. energy: -0.782 local terms energy: -97.891917 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -16.088 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: 7 Temperature: 1.000000 Total energy: -274.234579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.234579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.264965 (E_RNA) where: Base-Base interactions energy: -165.945 where: short stacking energy: -94.929 Base-Backbone interact. energy: -0.072 local terms energy: -108.247341 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -25.905 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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -238.690989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.690989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.690989 (E_RNA) where: Base-Base interactions energy: -147.939 where: short stacking energy: -80.462 Base-Backbone interact. energy: -0.984 local terms energy: -89.768253 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -21.138 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -228.164863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.164863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.985756 (E_RNA) where: Base-Base interactions energy: -134.472 where: short stacking energy: -81.157 Base-Backbone interact. energy: -0.124 local terms energy: -96.389841 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -19.940 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -196.659633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.659633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.154080 (E_RNA) where: Base-Base interactions energy: -121.629 where: short stacking energy: -62.669 Base-Backbone interact. energy: -0.420 local terms energy: -78.104941 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -10.595 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -198.226269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.226269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.895241 (E_RNA) where: Base-Base interactions energy: -121.256 where: short stacking energy: -64.158 Base-Backbone interact. energy: -0.124 local terms energy: -79.515967 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -179.441469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.441469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.728331 (E_RNA) where: Base-Base interactions energy: -107.892 where: short stacking energy: -44.609 Base-Backbone interact. energy: -0.164 local terms energy: -71.671784 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -148.759710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.759710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.241264 (E_RNA) where: Base-Base interactions energy: -78.168 where: short stacking energy: -32.325 Base-Backbone interact. energy: -0.266 local terms energy: -70.807315 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -173.989089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.989089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.151019 (E_RNA) where: Base-Base interactions energy: -95.039 where: short stacking energy: -40.621 Base-Backbone interact. energy: -1.187 local terms energy: -77.924907 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -276.943598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.943598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.954163 (E_RNA) where: Base-Base interactions energy: -166.743 where: short stacking energy: -92.336 Base-Backbone interact. energy: -0.006 local terms energy: -110.205354 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -255.504085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.504085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.536795 (E_RNA) where: Base-Base interactions energy: -159.152 where: short stacking energy: -86.249 Base-Backbone interact. energy: -0.501 local terms energy: -95.883181 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -257.064528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.064528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.071472 (E_RNA) where: Base-Base interactions energy: -163.265 where: short stacking energy: -94.367 Base-Backbone interact. energy: -0.002 local terms energy: -93.804578 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -236.472684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.472684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.472684 (E_RNA) where: Base-Base interactions energy: -141.655 where: short stacking energy: -72.678 Base-Backbone interact. energy: -0.165 local terms energy: -94.652290 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -16.103 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: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -206.292992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.292992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.318362 (E_RNA) where: Base-Base interactions energy: -116.679 where: short stacking energy: -54.859 Base-Backbone interact. energy: -2.866 local terms energy: -86.774223 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -12.593 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: 8 Temperature: 1.150000 Total energy: -206.047859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.047859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455164 (E_RNA) where: Base-Base interactions energy: -126.667 where: short stacking energy: -74.030 Base-Backbone interact. energy: -0.141 local terms energy: -81.647206 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -185.407350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.407350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.493755 (E_RNA) where: Base-Base interactions energy: -108.605 where: short stacking energy: -58.485 Base-Backbone interact. energy: -0.231 local terms energy: -76.656849 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -193.354477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.354477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.254304 (E_RNA) where: Base-Base interactions energy: -118.679 where: short stacking energy: -66.007 Base-Backbone interact. energy: -0.194 local terms energy: -76.381423 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -167.607709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.607709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.610175 (E_RNA) where: Base-Base interactions energy: -104.268 where: short stacking energy: -46.424 Base-Backbone interact. energy: -0.277 local terms energy: -63.064674 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -5.925 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: 8 Temperature: 1.350000 Total energy: -146.356393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.356393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.080342 (E_RNA) where: Base-Base interactions energy: -85.016 where: short stacking energy: -36.229 Base-Backbone interact. energy: -0.333 local terms energy: -63.730545 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -284.159348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.159348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.232061 (E_RNA) where: Base-Base interactions energy: -172.818 where: short stacking energy: -94.686 Base-Backbone interact. energy: -0.460 local terms energy: -110.954007 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -265.995302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.995302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.031665 (E_RNA) where: Base-Base interactions energy: -154.560 where: short stacking energy: -87.580 Base-Backbone interact. energy: -0.053 local terms energy: -111.417844 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -26.911 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: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -260.229605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.229605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.236885 (E_RNA) where: Base-Base interactions energy: -150.602 where: short stacking energy: -89.012 Base-Backbone interact. energy: -0.038 local terms energy: -109.596664 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -252.345909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.345909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.345909 (E_RNA) where: Base-Base interactions energy: -153.889 where: short stacking energy: -77.460 Base-Backbone interact. energy: -0.010 local terms energy: -98.447037 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -224.472795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.472795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.502744 (E_RNA) where: Base-Base interactions energy: -132.418 where: short stacking energy: -69.854 Base-Backbone interact. energy: -0.100 local terms energy: -91.984151 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -26.351 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: 9 Temperature: 1.150000 Total energy: -209.395595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.395595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.542371 (E_RNA) where: Base-Base interactions energy: -126.564 where: short stacking energy: -76.745 Base-Backbone interact. energy: -0.334 local terms energy: -82.644553 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -194.778150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.778150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.845142 (E_RNA) where: Base-Base interactions energy: -117.709 where: short stacking energy: -68.014 Base-Backbone interact. energy: -0.099 local terms energy: -80.037974 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -13.710 Dist. restrs. and SS energy: 3.067 (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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -175.057798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.057798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.363118 (E_RNA) where: Base-Base interactions energy: -103.329 where: short stacking energy: -45.955 Base-Backbone interact. energy: -1.133 local terms energy: -70.900703 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -10.155 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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -188.139292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.139292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.324792 (E_RNA) where: Base-Base interactions energy: -119.137 where: short stacking energy: -62.666 Base-Backbone interact. energy: -0.744 local terms energy: -71.443970 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -152.824916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.824916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.974798 (E_RNA) where: Base-Base interactions energy: -87.824 where: short stacking energy: -43.459 Base-Backbone interact. energy: -0.413 local terms energy: -65.737998 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -285.788307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.788307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.793879 (E_RNA) where: Base-Base interactions energy: -173.987 where: short stacking energy: -102.287 Base-Backbone interact. energy: -0.430 local terms energy: -111.376404 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -28.074 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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -276.823560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.823560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.851799 (E_RNA) where: Base-Base interactions energy: -163.813 where: short stacking energy: -87.819 Base-Backbone interact. energy: -0.722 local terms energy: -112.316937 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -27.888 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: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -256.278526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.278526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.320559 (E_RNA) where: Base-Base interactions energy: -151.192 where: short stacking energy: -95.107 Base-Backbone interact. energy: -0.019 local terms energy: -105.109097 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -26.159 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: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -233.520086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.520086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.533288 (E_RNA) where: Base-Base interactions energy: -146.915 where: short stacking energy: -84.076 Base-Backbone interact. energy: -0.129 local terms energy: -86.488752 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -226.087327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.087327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.116148 (E_RNA) where: Base-Base interactions energy: -136.517 where: short stacking energy: -75.558 Base-Backbone interact. energy: -0.161 local terms energy: -89.438148 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -22.556 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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -208.011969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.011969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.023549 (E_RNA) where: Base-Base interactions energy: -128.947 where: short stacking energy: -66.500 Base-Backbone interact. energy: -0.021 local terms energy: -79.055944 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -19.119 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: 10 Temperature: 1.200000 Total energy: -182.168905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.168905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.853329 (E_RNA) where: Base-Base interactions energy: -112.511 where: short stacking energy: -52.369 Base-Backbone interact. energy: -0.615 local terms energy: -71.726716 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -180.514495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.514495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.624232 (E_RNA) where: Base-Base interactions energy: -102.041 where: short stacking energy: -51.726 Base-Backbone interact. energy: -0.887 local terms energy: -77.696567 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -7.996 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: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -181.755224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.755224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.605521 (E_RNA) where: Base-Base interactions energy: -112.345 where: short stacking energy: -55.723 Base-Backbone interact. energy: -0.273 local terms energy: -71.987852 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -3.065 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -150.998520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.998520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.138238 (E_RNA) where: Base-Base interactions energy: -90.101 where: short stacking energy: -63.519 Base-Backbone interact. energy: 0.410 local terms energy: -66.447510 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -13.014 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -288.152949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.152949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.158361 (E_RNA) where: Base-Base interactions energy: -169.459 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.414 local terms energy: -118.284908 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -31.784 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: 11 Temperature: 0.950000 Total energy: -277.226296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.226296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.304677 (E_RNA) where: Base-Base interactions energy: -164.283 where: short stacking energy: -93.146 Base-Backbone interact. energy: 0.357 local terms energy: -113.379071 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -28.970 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: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -242.203007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.203007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.203007 (E_RNA) where: Base-Base interactions energy: -150.666 where: short stacking energy: -81.113 Base-Backbone interact. energy: -0.507 local terms energy: -91.030327 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -21.859 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: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -242.706529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.706529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.721286 (E_RNA) where: Base-Base interactions energy: -136.733 where: short stacking energy: -80.067 Base-Backbone interact. energy: -0.016 local terms energy: -105.971914 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -23.140 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: 11 Temperature: 1.100000 Total energy: -228.918322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.918322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.918322 (E_RNA) where: Base-Base interactions energy: -139.102 where: short stacking energy: -71.544 Base-Backbone interact. energy: 0.903 local terms energy: -90.719724 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -17.303 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: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -196.459846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.459846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.978894 (E_RNA) where: Base-Base interactions energy: -113.806 where: short stacking energy: -57.589 Base-Backbone interact. energy: -0.148 local terms energy: -86.025289 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -214.748568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.748568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.161538 (E_RNA) where: Base-Base interactions energy: -127.839 where: short stacking energy: -71.603 Base-Backbone interact. energy: -0.008 local terms energy: -87.314058 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -183.120260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.120260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.636436 (E_RNA) where: Base-Base interactions energy: -99.726 where: short stacking energy: -48.568 Base-Backbone interact. energy: -0.190 local terms energy: -83.720665 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -12.281 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -181.230049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.230049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.509632 (E_RNA) where: Base-Base interactions energy: -110.620 where: short stacking energy: -56.440 Base-Backbone interact. energy: -0.410 local terms energy: -70.479384 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -145.038542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.038542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.459174 (E_RNA) where: Base-Base interactions energy: -80.187 where: short stacking energy: -43.846 Base-Backbone interact. energy: -0.669 local terms energy: -68.603408 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -273.720068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.720068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.016828 (E_RNA) where: Base-Base interactions energy: -165.988 where: short stacking energy: -102.201 Base-Backbone interact. energy: -0.059 local terms energy: -107.969652 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -268.691557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.691557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.773145 (E_RNA) where: Base-Base interactions energy: -165.472 where: short stacking energy: -92.115 Base-Backbone interact. energy: -0.188 local terms energy: -103.112426 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -255.854326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.854326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.963460 (E_RNA) where: Base-Base interactions energy: -151.233 where: short stacking energy: -91.971 Base-Backbone interact. energy: -0.021 local terms energy: -104.709354 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -231.228426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.228426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.284095 (E_RNA) where: Base-Base interactions energy: -135.604 where: short stacking energy: -74.553 Base-Backbone interact. energy: -0.293 local terms energy: -95.386914 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -23.053 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: 12 Temperature: 1.100000 Total energy: -208.434031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.434031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.897692 (E_RNA) where: Base-Base interactions energy: -122.278 where: short stacking energy: -52.527 Base-Backbone interact. energy: -0.650 local terms energy: -87.970295 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -223.170018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.170018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.242818 (E_RNA) where: Base-Base interactions energy: -127.925 where: short stacking energy: -56.532 Base-Backbone interact. energy: -0.054 local terms energy: -95.263374 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -205.101350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.101350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.157370 (E_RNA) where: Base-Base interactions energy: -132.463 where: short stacking energy: -69.213 Base-Backbone interact. energy: -0.595 local terms energy: -72.098856 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -13.821 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -184.811566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.811566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.158118 (E_RNA) where: Base-Base interactions energy: -106.765 where: short stacking energy: -45.016 Base-Backbone interact. energy: -0.464 local terms energy: -77.929016 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -3.011 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -195.974524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.974524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.008315 (E_RNA) where: Base-Base interactions energy: -110.158 where: short stacking energy: -58.624 Base-Backbone interact. energy: -0.245 local terms energy: -85.605370 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -13.250 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: 12 Temperature: 1.350000 Total energy: -158.830566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.830566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.955833 (E_RNA) where: Base-Base interactions energy: -93.000 where: short stacking energy: -40.046 Base-Backbone interact. energy: -0.046 local terms energy: -66.910297 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -9.784 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -271.219402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.219402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.367034 (E_RNA) where: Base-Base interactions energy: -171.407 where: short stacking energy: -102.043 Base-Backbone interact. energy: -1.177 local terms energy: -98.782875 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -250.924687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.924687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.938004 (E_RNA) where: Base-Base interactions energy: -154.309 where: short stacking energy: -92.459 Base-Backbone interact. energy: -0.244 local terms energy: -96.385214 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -22.632 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: 13 Temperature: 1.000000 Total energy: -255.947513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.947513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.947513 (E_RNA) where: Base-Base interactions energy: -159.569 where: short stacking energy: -86.052 Base-Backbone interact. energy: -0.312 local terms energy: -96.067072 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -22.513 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: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -222.578232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.578232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.630783 (E_RNA) where: Base-Base interactions energy: -135.178 where: short stacking energy: -72.556 Base-Backbone interact. energy: -0.736 local terms energy: -86.717553 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -18.826 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: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -224.884263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.884263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.924104 (E_RNA) where: Base-Base interactions energy: -141.436 where: short stacking energy: -80.503 Base-Backbone interact. energy: -0.133 local terms energy: -87.355010 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -240.207210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.207210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.455684 (E_RNA) where: Base-Base interactions energy: -143.603 where: short stacking energy: -76.286 Base-Backbone interact. energy: -0.646 local terms energy: -96.207397 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -18.701 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: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -192.198083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.198083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.202507 (E_RNA) where: Base-Base interactions energy: -117.632 where: short stacking energy: -53.391 Base-Backbone interact. energy: 0.025 local terms energy: -74.596103 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -7.323 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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -208.520601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.520601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.707955 (E_RNA) where: Base-Base interactions energy: -132.835 where: short stacking energy: -73.993 Base-Backbone interact. energy: -0.107 local terms energy: -75.765112 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -16.668 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: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -191.854005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.854005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.076798 (E_RNA) where: Base-Base interactions energy: -112.146 where: short stacking energy: -62.844 Base-Backbone interact. energy: -0.233 local terms energy: -79.697422 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -11.907 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: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -162.125215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.125215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.495951 (E_RNA) where: Base-Base interactions energy: -105.084 where: short stacking energy: -44.569 Base-Backbone interact. energy: -0.348 local terms energy: -57.063898 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -1.763 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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -271.772650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.772650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.890191 (E_RNA) where: Base-Base interactions energy: -165.536 where: short stacking energy: -92.996 Base-Backbone interact. energy: -0.011 local terms energy: -106.342880 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -259.771795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.771795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.771795 (E_RNA) where: Base-Base interactions energy: -161.206 where: short stacking energy: -85.235 Base-Backbone interact. energy: -0.120 local terms energy: -98.445756 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -257.438093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.438093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.438093 (E_RNA) where: Base-Base interactions energy: -148.129 where: short stacking energy: -90.728 Base-Backbone interact. energy: -0.152 local terms energy: -109.157927 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -27.560 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: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -222.029740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.029740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.139186 (E_RNA) where: Base-Base interactions energy: -136.345 where: short stacking energy: -70.166 Base-Backbone interact. energy: -0.210 local terms energy: -85.584017 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -16.875 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: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -243.050423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.050423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.130009 (E_RNA) where: Base-Base interactions energy: -140.789 where: short stacking energy: -77.804 Base-Backbone interact. energy: -0.020 local terms energy: -103.320371 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 1.080 (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: 14 Temperature: 1.150000 Total energy: -216.172106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.172106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.138816 (E_RNA) where: Base-Base interactions energy: -136.876 where: short stacking energy: -75.778 Base-Backbone interact. energy: 0.041 local terms energy: -82.303803 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -192.345939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.345939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.205645 (E_RNA) where: Base-Base interactions energy: -122.795 where: short stacking energy: -60.010 Base-Backbone interact. energy: -0.206 local terms energy: -70.205117 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -205.658964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.658964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.677364 (E_RNA) where: Base-Base interactions energy: -124.472 where: short stacking energy: -63.716 Base-Backbone interact. energy: -0.667 local terms energy: -80.538014 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -17.793 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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -190.557135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.557135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.585076 (E_RNA) where: Base-Base interactions energy: -120.624 where: short stacking energy: -57.689 Base-Backbone interact. energy: -0.751 local terms energy: -69.209855 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -15.127 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: 14 Temperature: 1.350000 Total energy: -185.157331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.157331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.182806 (E_RNA) where: Base-Base interactions energy: -117.111 where: short stacking energy: -50.993 Base-Backbone interact. energy: -0.598 local terms energy: -67.473853 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -6.314 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: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -272.920504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.920504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.929418 (E_RNA) where: Base-Base interactions energy: -168.911 where: short stacking energy: -102.824 Base-Backbone interact. energy: 1.628 local terms energy: -105.646504 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -25.231 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: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -255.685315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.685315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.828484 (E_RNA) where: Base-Base interactions energy: -155.814 where: short stacking energy: -85.299 Base-Backbone interact. energy: -0.152 local terms energy: -99.862160 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -245.057742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.057742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.388440 (E_RNA) where: Base-Base interactions energy: -145.398 where: short stacking energy: -81.659 Base-Backbone interact. energy: -0.552 local terms energy: -99.438284 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -248.831369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.831369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.913125 (E_RNA) where: Base-Base interactions energy: -148.766 where: short stacking energy: -78.676 Base-Backbone interact. energy: -0.076 local terms energy: -100.071343 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -226.564512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.564512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.666950 (E_RNA) where: Base-Base interactions energy: -140.520 where: short stacking energy: -70.141 Base-Backbone interact. energy: -0.168 local terms energy: -85.979461 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -212.548942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.548942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.271355 (E_RNA) where: Base-Base interactions energy: -127.533 where: short stacking energy: -67.888 Base-Backbone interact. energy: -0.244 local terms energy: -87.494432 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -198.306926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.306926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.402450 (E_RNA) where: Base-Base interactions energy: -120.062 where: short stacking energy: -64.892 Base-Backbone interact. energy: -0.583 local terms energy: -79.757646 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -16.241 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -202.723837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.723837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.739202 (E_RNA) where: Base-Base interactions energy: -115.231 where: short stacking energy: -62.320 Base-Backbone interact. energy: -0.133 local terms energy: -87.375307 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -18.366 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -192.577136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.577136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.657960 (E_RNA) where: Base-Base interactions energy: -107.392 where: short stacking energy: -61.743 Base-Backbone interact. energy: -0.263 local terms energy: -85.002642 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -183.409749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.409749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.422453 (E_RNA) where: Base-Base interactions energy: -113.358 where: short stacking energy: -49.909 Base-Backbone interact. energy: -0.691 local terms energy: -69.373783 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -9.862 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: 16 Temperature: 0.900000 Total energy: -276.931226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.931226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.975865 (E_RNA) where: Base-Base interactions energy: -165.400 where: short stacking energy: -102.008 Base-Backbone interact. energy: -0.239 local terms energy: -111.337029 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -27.743 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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -257.895429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.895429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.907625 (E_RNA) where: Base-Base interactions energy: -151.977 where: short stacking energy: -86.985 Base-Backbone interact. energy: -0.187 local terms energy: -105.744045 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -24.307 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: 16 Temperature: 1.000000 Total energy: -255.328195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.328195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.329349 (E_RNA) where: Base-Base interactions energy: -155.823 where: short stacking energy: -94.723 Base-Backbone interact. energy: -0.140 local terms energy: -99.366409 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -222.311955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.311955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.315865 (E_RNA) where: Base-Base interactions energy: -139.204 where: short stacking energy: -76.034 Base-Backbone interact. energy: -0.631 local terms energy: -82.480771 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -10.336 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -228.341573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.341573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.366370 (E_RNA) where: Base-Base interactions energy: -138.503 where: short stacking energy: -68.866 Base-Backbone interact. energy: -1.213 local terms energy: -88.650469 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -16.628 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: 16 Temperature: 1.150000 Total energy: -226.714521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.714521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.844079 (E_RNA) where: Base-Base interactions energy: -133.411 where: short stacking energy: -76.485 Base-Backbone interact. energy: -0.048 local terms energy: -93.384763 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -193.951124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.951124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.996067 (E_RNA) where: Base-Base interactions energy: -112.831 where: short stacking energy: -57.190 Base-Backbone interact. energy: -0.193 local terms energy: -80.971771 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -17.559 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -184.053841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.053841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.949258 (E_RNA) where: Base-Base interactions energy: -115.070 where: short stacking energy: -54.681 Base-Backbone interact. energy: -0.042 local terms energy: -71.837339 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -179.439124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.439124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.719096 (E_RNA) where: Base-Base interactions energy: -111.303 where: short stacking energy: -53.033 Base-Backbone interact. energy: -0.177 local terms energy: -68.238677 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -11.664 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -191.366441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.366441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.490952 (E_RNA) where: Base-Base interactions energy: -111.702 where: short stacking energy: -53.373 Base-Backbone interact. energy: -0.250 local terms energy: -79.538578 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -11.984 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -269.044470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.044470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.195735 (E_RNA) where: Base-Base interactions energy: -159.838 where: short stacking energy: -90.789 Base-Backbone interact. energy: -0.130 local terms energy: -109.227047 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -28.690 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -266.962275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.962275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.962275 (E_RNA) where: Base-Base interactions energy: -164.064 where: short stacking energy: -94.095 Base-Backbone interact. energy: -0.185 local terms energy: -102.713247 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -27.699 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: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -269.999564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.999564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.115864 (E_RNA) where: Base-Base interactions energy: -169.108 where: short stacking energy: -91.358 Base-Backbone interact. energy: -1.368 local terms energy: -99.640188 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -24.912 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: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -238.815772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.815772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.843720 (E_RNA) where: Base-Base interactions energy: -140.062 where: short stacking energy: -79.332 Base-Backbone interact. energy: -0.070 local terms energy: -98.712082 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -25.246 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -228.565614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.565614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.770470 (E_RNA) where: Base-Base interactions energy: -138.259 where: short stacking energy: -68.467 Base-Backbone interact. energy: -0.211 local terms energy: -90.300191 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -19.613 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: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -230.727816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.727816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.218084 (E_RNA) where: Base-Base interactions energy: -132.868 where: short stacking energy: -77.333 Base-Backbone interact. energy: -0.025 local terms energy: -98.324819 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -199.217198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.217198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.217198 (E_RNA) where: Base-Base interactions energy: -116.352 where: short stacking energy: -59.382 Base-Backbone interact. energy: -0.295 local terms energy: -82.570557 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -14.684 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: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -194.441796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.441796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.809580 (E_RNA) where: Base-Base interactions energy: -116.084 where: short stacking energy: -60.086 Base-Backbone interact. energy: -0.061 local terms energy: -80.664214 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -13.299 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -209.089853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.089853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.089853 (E_RNA) where: Base-Base interactions energy: -131.502 where: short stacking energy: -53.292 Base-Backbone interact. energy: -0.366 local terms energy: -77.221743 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -182.259281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.259281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.300442 (E_RNA) where: Base-Base interactions energy: -104.229 where: short stacking energy: -49.952 Base-Backbone interact. energy: -0.213 local terms energy: -77.858900 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -9.116 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -276.629603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.629603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.665467 (E_RNA) where: Base-Base interactions energy: -165.222 where: short stacking energy: -81.223 Base-Backbone interact. energy: -0.332 local terms energy: -111.111212 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -24.692 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: 18 Temperature: 0.950000 Total energy: -241.000709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.000709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.178267 (E_RNA) where: Base-Base interactions energy: -150.787 where: short stacking energy: -84.870 Base-Backbone interact. energy: -0.148 local terms energy: -90.242918 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -266.972624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.972624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.013446 (E_RNA) where: Base-Base interactions energy: -165.197 where: short stacking energy: -84.602 Base-Backbone interact. energy: -0.139 local terms energy: -101.677457 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -25.694 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: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -222.036235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.036235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.163109 (E_RNA) where: Base-Base interactions energy: -138.261 where: short stacking energy: -57.328 Base-Backbone interact. energy: -0.192 local terms energy: -83.709848 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -14.213 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: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -223.937022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.937022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.991018 (E_RNA) where: Base-Base interactions energy: -133.590 where: short stacking energy: -79.619 Base-Backbone interact. energy: -0.065 local terms energy: -90.335566 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -21.242 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: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -228.320700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.320700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.508459 (E_RNA) where: Base-Base interactions energy: -137.942 where: short stacking energy: -76.866 Base-Backbone interact. energy: -0.083 local terms energy: -90.483014 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -183.338031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.338031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.343247 (E_RNA) where: Base-Base interactions energy: -108.451 where: short stacking energy: -51.671 Base-Backbone interact. energy: -0.088 local terms energy: -74.804041 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -9.255 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -185.183436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.183436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.908661 (E_RNA) where: Base-Base interactions energy: -105.444 where: short stacking energy: -59.041 Base-Backbone interact. energy: -0.101 local terms energy: -82.363162 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -175.670627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.670627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.956393 (E_RNA) where: Base-Base interactions energy: -103.119 where: short stacking energy: -54.851 Base-Backbone interact. energy: -0.158 local terms energy: -74.679301 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -7.415 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -196.117975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.117975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.587392 (E_RNA) where: Base-Base interactions energy: -113.423 where: short stacking energy: -50.800 Base-Backbone interact. energy: -0.944 local terms energy: -82.220761 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -11.777 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -277.671672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.671672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.779493 (E_RNA) where: Base-Base interactions energy: -175.528 where: short stacking energy: -98.051 Base-Backbone interact. energy: -0.114 local terms energy: -102.137003 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -248.468797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.468797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.531594 (E_RNA) where: Base-Base interactions energy: -144.898 where: short stacking energy: -90.673 Base-Backbone interact. energy: -1.473 local terms energy: -102.161064 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -21.682 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: 19 Temperature: 1.000000 Total energy: -268.292620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.292620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.338055 (E_RNA) where: Base-Base interactions energy: -159.206 where: short stacking energy: -95.402 Base-Backbone interact. energy: -0.007 local terms energy: -109.124824 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -270.040485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.040485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.215261 (E_RNA) where: Base-Base interactions energy: -163.674 where: short stacking energy: -101.694 Base-Backbone interact. energy: -0.042 local terms energy: -106.499668 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -222.413146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.413146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.421025 (E_RNA) where: Base-Base interactions energy: -133.051 where: short stacking energy: -73.573 Base-Backbone interact. energy: -0.886 local terms energy: -88.483777 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -22.088 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: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -214.393663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.393663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.518961 (E_RNA) where: Base-Base interactions energy: -118.657 where: short stacking energy: -72.013 Base-Backbone interact. energy: -1.134 local terms energy: -94.728179 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -22.746 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: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -188.816340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.816340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.843014 (E_RNA) where: Base-Base interactions energy: -108.658 where: short stacking energy: -54.395 Base-Backbone interact. energy: -0.226 local terms energy: -79.958947 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -7.193 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: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -201.577412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.577412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.269182 (E_RNA) where: Base-Base interactions energy: -119.017 where: short stacking energy: -59.246 Base-Backbone interact. energy: -0.794 local terms energy: -84.458671 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -182.003073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.003073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.039919 (E_RNA) where: Base-Base interactions energy: -120.566 where: short stacking energy: -52.065 Base-Backbone interact. energy: -0.026 local terms energy: -61.447982 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -10.932 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -175.393013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.393013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.849299 (E_RNA) where: Base-Base interactions energy: -108.823 where: short stacking energy: -51.394 Base-Backbone interact. energy: -0.296 local terms energy: -66.730301 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -10.322 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -10.473 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -245.337245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.337245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.337271 (E_RNA) where: Base-Base interactions energy: -154.950 where: short stacking energy: -81.139 Base-Backbone interact. energy: -0.328 local terms energy: -90.059127 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -12.061 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -268.615861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.615861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.643841 (E_RNA) where: Base-Base interactions energy: -161.343 where: short stacking energy: -89.857 Base-Backbone interact. energy: -0.109 local terms energy: -107.191749 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -27.309 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: 20 Temperature: 1.000000 Total energy: -264.666952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.666952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.718031 (E_RNA) where: Base-Base interactions energy: -164.321 where: short stacking energy: -94.537 Base-Backbone interact. energy: -0.058 local terms energy: -100.338865 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -28.688 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -249.237483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.237483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.237483 (E_RNA) where: Base-Base interactions energy: -146.337 where: short stacking energy: -88.250 Base-Backbone interact. energy: -0.030 local terms energy: -102.869916 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -23.961 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: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -230.525327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.525327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.525327 (E_RNA) where: Base-Base interactions energy: -144.072 where: short stacking energy: -78.363 Base-Backbone interact. energy: -0.262 local terms energy: -86.191394 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -26.259 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: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -211.213108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.213108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.845866 (E_RNA) where: Base-Base interactions energy: -127.788 where: short stacking energy: -52.952 Base-Backbone interact. energy: -0.231 local terms energy: -83.826949 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -212.315825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.315825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.763071 (E_RNA) where: Base-Base interactions energy: -129.664 where: short stacking energy: -68.070 Base-Backbone interact. energy: -0.012 local terms energy: -85.087665 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -221.503153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.503153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.570830 (E_RNA) where: Base-Base interactions energy: -138.649 where: short stacking energy: -65.505 Base-Backbone interact. energy: -0.074 local terms energy: -82.847731 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -205.784929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.784929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.928599 (E_RNA) where: Base-Base interactions energy: -119.368 where: short stacking energy: -64.832 Base-Backbone interact. energy: -0.538 local terms energy: -86.022203 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -17.960 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: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -172.170984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.170984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.172937 (E_RNA) where: Base-Base interactions energy: -97.691 where: short stacking energy: -45.157 Base-Backbone interact. energy: -1.616 local terms energy: -72.865550 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -272.352610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.352610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.390488 (E_RNA) where: Base-Base interactions energy: -170.661 where: short stacking energy: -101.027 Base-Backbone interact. energy: -0.455 local terms energy: -101.273962 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -257.361408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.361408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.364536 (E_RNA) where: Base-Base interactions energy: -160.674 where: short stacking energy: -97.503 Base-Backbone interact. energy: -0.123 local terms energy: -96.567033 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -249.161744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.161744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.198907 (E_RNA) where: Base-Base interactions energy: -172.218 where: short stacking energy: -85.404 Base-Backbone interact. energy: -0.346 local terms energy: -76.635113 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -16.672 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: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -233.098257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.098257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.335144 (E_RNA) where: Base-Base interactions energy: -136.542 where: short stacking energy: -78.748 Base-Backbone interact. energy: -0.007 local terms energy: -96.786498 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -231.348075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.348075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.522468 (E_RNA) where: Base-Base interactions energy: -143.243 where: short stacking energy: -78.655 Base-Backbone interact. energy: -0.074 local terms energy: -88.206014 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -228.312233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.312233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.372547 (E_RNA) where: Base-Base interactions energy: -138.505 where: short stacking energy: -72.586 Base-Backbone interact. energy: -0.164 local terms energy: -89.703156 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -20.588 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: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -208.003008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.003008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.135830 (E_RNA) where: Base-Base interactions energy: -124.014 where: short stacking energy: -67.835 Base-Backbone interact. energy: 1.589 local terms energy: -85.710904 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -198.267404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.267404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.525757 (E_RNA) where: Base-Base interactions energy: -120.075 where: short stacking energy: -61.537 Base-Backbone interact. energy: -0.624 local terms energy: -77.827169 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -13.086 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: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -198.498604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.498604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.498604 (E_RNA) where: Base-Base interactions energy: -124.061 where: short stacking energy: -62.045 Base-Backbone interact. energy: -0.139 local terms energy: -74.299020 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -11.599 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: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -174.758171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.758171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.916492 (E_RNA) where: Base-Base interactions energy: -102.340 where: short stacking energy: -51.310 Base-Backbone interact. energy: -0.062 local terms energy: -74.514302 where: bonds (distance) C4'-P energy: -8.862 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -12.479 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -275.051991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.051991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.051991 (E_RNA) where: Base-Base interactions energy: -162.561 where: short stacking energy: -94.856 Base-Backbone interact. energy: -0.108 local terms energy: -112.382625 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -29.868 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: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -241.792114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.792114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.911938 (E_RNA) where: Base-Base interactions energy: -145.315 where: short stacking energy: -80.001 Base-Backbone interact. energy: -0.205 local terms energy: -96.391600 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -246.647221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.647221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.714964 (E_RNA) where: Base-Base interactions energy: -149.822 where: short stacking energy: -91.510 Base-Backbone interact. energy: -0.477 local terms energy: -96.415977 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -230.367275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.367275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.375114 (E_RNA) where: Base-Base interactions energy: -145.758 where: short stacking energy: -84.191 Base-Backbone interact. energy: -0.104 local terms energy: -84.513684 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -20.188 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: 22 Temperature: 1.100000 Total energy: -224.401220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.401220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.417846 (E_RNA) where: Base-Base interactions energy: -136.677 where: short stacking energy: -58.765 Base-Backbone interact. energy: -0.569 local terms energy: -87.171171 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -13.897 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: 22 Temperature: 1.150000 Total energy: -228.743895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.743895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.765766 (E_RNA) where: Base-Base interactions energy: -143.505 where: short stacking energy: -77.987 Base-Backbone interact. energy: -0.216 local terms energy: -85.044832 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -18.025 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: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -217.664457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.664457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.863471 (E_RNA) where: Base-Base interactions energy: -128.636 where: short stacking energy: -57.507 Base-Backbone interact. energy: -0.358 local terms energy: -88.870118 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -10.774 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -197.143423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.143423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.390433 (E_RNA) where: Base-Base interactions energy: -120.862 where: short stacking energy: -54.320 Base-Backbone interact. energy: -0.607 local terms energy: -75.921849 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -206.227365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.227365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.227904 (E_RNA) where: Base-Base interactions energy: -125.864 where: short stacking energy: -79.209 Base-Backbone interact. energy: -0.089 local terms energy: -80.274886 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -21.188 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: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -190.205977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.205977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.384549 (E_RNA) where: Base-Base interactions energy: -109.670 where: short stacking energy: -60.066 Base-Backbone interact. energy: -0.093 local terms energy: -81.621074 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -15.066 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -282.011410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.011410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.386794 (E_RNA) where: Base-Base interactions energy: -165.341 where: short stacking energy: -100.211 Base-Backbone interact. energy: -1.145 local terms energy: -115.900575 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -29.292 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: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -264.070725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.070725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.113042 (E_RNA) where: Base-Base interactions energy: -156.901 where: short stacking energy: -89.072 Base-Backbone interact. energy: -0.459 local terms energy: -106.753305 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -29.293 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: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -242.446366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.446366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.506667 (E_RNA) where: Base-Base interactions energy: -144.244 where: short stacking energy: -71.494 Base-Backbone interact. energy: -1.004 local terms energy: -97.259056 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -17.535 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: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -224.001819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.001819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.094851 (E_RNA) where: Base-Base interactions energy: -132.111 where: short stacking energy: -73.901 Base-Backbone interact. energy: -0.161 local terms energy: -91.823467 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -15.574 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: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -215.926727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.926727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.926727 (E_RNA) where: Base-Base interactions energy: -123.525 where: short stacking energy: -70.451 Base-Backbone interact. energy: -0.360 local terms energy: -92.041642 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -15.223 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: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -211.817128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.817128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.061307 (E_RNA) where: Base-Base interactions energy: -124.372 where: short stacking energy: -68.909 Base-Backbone interact. energy: -0.370 local terms energy: -87.319175 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -224.146671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.146671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.291980 (E_RNA) where: Base-Base interactions energy: -131.628 where: short stacking energy: -65.227 Base-Backbone interact. energy: -0.088 local terms energy: -92.576278 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -17.485 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: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -200.775591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.775591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.779720 (E_RNA) where: Base-Base interactions energy: -121.437 where: short stacking energy: -60.851 Base-Backbone interact. energy: -0.409 local terms energy: -78.933842 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -12.286 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: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -169.997675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.997675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.314224 (E_RNA) where: Base-Base interactions energy: -108.570 where: short stacking energy: -54.799 Base-Backbone interact. energy: -0.237 local terms energy: -63.507778 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -11.646 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -10.157 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -180.958807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.958807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.190500 (E_RNA) where: Base-Base interactions energy: -109.488 where: short stacking energy: -53.906 Base-Backbone interact. energy: -0.260 local terms energy: -71.442923 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -14.019 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -277.459616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.459616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.545010 (E_RNA) where: Base-Base interactions energy: -161.494 where: short stacking energy: -96.478 Base-Backbone interact. energy: -0.001 local terms energy: -116.049741 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -245.837856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.837856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.048140 (E_RNA) where: Base-Base interactions energy: -143.689 where: short stacking energy: -89.398 Base-Backbone interact. energy: -0.173 local terms energy: -102.185727 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -285.569899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.569899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.613654 (E_RNA) where: Base-Base interactions energy: -172.491 where: short stacking energy: -103.238 Base-Backbone interact. energy: -0.110 local terms energy: -113.013512 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -30.496 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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -217.637547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.637547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.004308 (E_RNA) where: Base-Base interactions energy: -124.733 where: short stacking energy: -72.248 Base-Backbone interact. energy: -0.213 local terms energy: -93.058634 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -221.957497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.957497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.957497 (E_RNA) where: Base-Base interactions energy: -135.763 where: short stacking energy: -76.165 Base-Backbone interact. energy: 2.004 local terms energy: -88.198066 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -19.082 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: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -223.663562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.663562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.179261 (E_RNA) where: Base-Base interactions energy: -138.226 where: short stacking energy: -72.277 Base-Backbone interact. energy: 0.280 local terms energy: -86.232761 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -17.722 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -201.366242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.366242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.542057 (E_RNA) where: Base-Base interactions energy: -126.670 where: short stacking energy: -50.143 Base-Backbone interact. energy: 0.596 local terms energy: -75.468469 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -194.172528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.172528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.744546 (E_RNA) where: Base-Base interactions energy: -118.472 where: short stacking energy: -61.593 Base-Backbone interact. energy: 0.116 local terms energy: -76.388684 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -194.335859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.335859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.335859 (E_RNA) where: Base-Base interactions energy: -106.187 where: short stacking energy: -48.827 Base-Backbone interact. energy: -0.185 local terms energy: -87.964297 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -8.681 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: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -179.764031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.764031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.299624 (E_RNA) where: Base-Base interactions energy: -107.997 where: short stacking energy: -53.769 Base-Backbone interact. energy: -0.854 local terms energy: -73.448463 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -10.881 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -272.949486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.949486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.024941 (E_RNA) where: Base-Base interactions energy: -164.130 where: short stacking energy: -93.689 Base-Backbone interact. energy: 0.596 local terms energy: -109.490695 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -26.754 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: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -280.293135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.293135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.305876 (E_RNA) where: Base-Base interactions energy: -170.627 where: short stacking energy: -94.841 Base-Backbone interact. energy: -0.189 local terms energy: -109.489796 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -27.371 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: 25 Temperature: 1.000000 Total energy: -248.403457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.403457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.469427 (E_RNA) where: Base-Base interactions energy: -144.399 where: short stacking energy: -83.301 Base-Backbone interact. energy: -0.135 local terms energy: -103.935909 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -21.511 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: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -233.373343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.373343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.501277 (E_RNA) where: Base-Base interactions energy: -138.917 where: short stacking energy: -77.371 Base-Backbone interact. energy: -0.014 local terms energy: -94.570549 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -226.104401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.104401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.182039 (E_RNA) where: Base-Base interactions energy: -137.614 where: short stacking energy: -71.601 Base-Backbone interact. energy: -1.844 local terms energy: -86.723993 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -26.403 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: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -205.977466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.977466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.040769 (E_RNA) where: Base-Base interactions energy: -119.625 where: short stacking energy: -62.498 Base-Backbone interact. energy: -0.461 local terms energy: -85.954901 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -18.663 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: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -193.761043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.761043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.965600 (E_RNA) where: Base-Base interactions energy: -115.299 where: short stacking energy: -61.442 Base-Backbone interact. energy: 1.970 local terms energy: -80.636907 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -192.693670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.693670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.787256 (E_RNA) where: Base-Base interactions energy: -114.028 where: short stacking energy: -61.442 Base-Backbone interact. energy: -0.162 local terms energy: -78.597403 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -12.635 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: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -158.731928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.731928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.257877 (E_RNA) where: Base-Base interactions energy: -97.770 where: short stacking energy: -43.159 Base-Backbone interact. energy: -0.434 local terms energy: -64.054324 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -1.163 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -192.692699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.692699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.692699 (E_RNA) where: Base-Base interactions energy: -117.881 where: short stacking energy: -61.399 Base-Backbone interact. energy: -0.450 local terms energy: -74.362367 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -285.564036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.564036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.571598 (E_RNA) where: Base-Base interactions energy: -176.325 where: short stacking energy: -95.027 Base-Backbone interact. energy: -0.557 local terms energy: -108.690419 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -29.518 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: 26 Temperature: 0.950000 Total energy: -270.375540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.375540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.449221 (E_RNA) where: Base-Base interactions energy: -166.843 where: short stacking energy: -98.571 Base-Backbone interact. energy: -0.505 local terms energy: -103.101490 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -272.414776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.414776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.742236 (E_RNA) where: Base-Base interactions energy: -170.299 where: short stacking energy: -93.528 Base-Backbone interact. energy: -0.300 local terms energy: -102.143255 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -245.348256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.348256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.348256 (E_RNA) where: Base-Base interactions energy: -146.496 where: short stacking energy: -86.184 Base-Backbone interact. energy: -0.499 local terms energy: -98.353271 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -250.590748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.590748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.785637 (E_RNA) where: Base-Base interactions energy: -147.457 where: short stacking energy: -89.697 Base-Backbone interact. energy: -0.164 local terms energy: -103.164700 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -219.284287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.284287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.420308 (E_RNA) where: Base-Base interactions energy: -132.201 where: short stacking energy: -83.874 Base-Backbone interact. energy: 0.336 local terms energy: -87.555658 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -19.399 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: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -210.531782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.531782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.749573 (E_RNA) where: Base-Base interactions energy: -130.294 where: short stacking energy: -56.727 Base-Backbone interact. energy: -0.473 local terms energy: -79.982542 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -205.109621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.109621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.209182 (E_RNA) where: Base-Base interactions energy: -127.062 where: short stacking energy: -69.578 Base-Backbone interact. energy: 0.111 local terms energy: -78.258289 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -15.531 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: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -185.872661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.872661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.872661 (E_RNA) where: Base-Base interactions energy: -114.416 where: short stacking energy: -53.838 Base-Backbone interact. energy: 5.428 local terms energy: -76.884255 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -10.335 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: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -167.972518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.972518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.005669 (E_RNA) where: Base-Base interactions energy: -108.875 where: short stacking energy: -55.180 Base-Backbone interact. energy: 0.771 local terms energy: -59.901759 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -3.869 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -276.019306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.019306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.151811 (E_RNA) where: Base-Base interactions energy: -173.685 where: short stacking energy: -91.518 Base-Backbone interact. energy: -0.451 local terms energy: -102.015886 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -22.034 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: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -267.795718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.795718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.853869 (E_RNA) where: Base-Base interactions energy: -163.236 where: short stacking energy: -91.121 Base-Backbone interact. energy: -0.049 local terms energy: -104.569094 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -247.406423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.406423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.958166 (E_RNA) where: Base-Base interactions energy: -155.681 where: short stacking energy: -83.681 Base-Backbone interact. energy: -0.059 local terms energy: -92.218335 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -26.243 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -238.829138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.829138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.832531 (E_RNA) where: Base-Base interactions energy: -145.242 where: short stacking energy: -73.685 Base-Backbone interact. energy: -0.279 local terms energy: -93.310902 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -232.222751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.222751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.460491 (E_RNA) where: Base-Base interactions energy: -136.062 where: short stacking energy: -78.672 Base-Backbone interact. energy: -0.325 local terms energy: -96.073176 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -199.219590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.219590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.336106 (E_RNA) where: Base-Base interactions energy: -122.871 where: short stacking energy: -60.992 Base-Backbone interact. energy: -0.086 local terms energy: -76.378723 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -218.135624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.135624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.135624 (E_RNA) where: Base-Base interactions energy: -127.094 where: short stacking energy: -68.413 Base-Backbone interact. energy: -0.136 local terms energy: -90.905374 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -25.323 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: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -204.613333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.613333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.737584 (E_RNA) where: Base-Base interactions energy: -112.582 where: short stacking energy: -60.225 Base-Backbone interact. energy: -0.936 local terms energy: -91.219647 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -17.230 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: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -174.145427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.145427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.228710 (E_RNA) where: Base-Base interactions energy: -101.870 where: short stacking energy: -47.219 Base-Backbone interact. energy: 0.190 local terms energy: -72.549462 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -6.037 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: 27 Temperature: 1.350000 Total energy: -165.380744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.380744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.485207 (E_RNA) where: Base-Base interactions energy: -103.541 where: short stacking energy: -40.311 Base-Backbone interact. energy: 3.324 local terms energy: -65.268063 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -6.443 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -275.935170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.935170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.949032 (E_RNA) where: Base-Base interactions energy: -163.202 where: short stacking energy: -97.588 Base-Backbone interact. energy: -0.082 local terms energy: -112.665528 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -28.770 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: 28 Temperature: 0.950000 Total energy: -254.614633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.614633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.757866 (E_RNA) where: Base-Base interactions energy: -154.292 where: short stacking energy: -81.793 Base-Backbone interact. energy: -0.043 local terms energy: -100.422487 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -26.304 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -236.366824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.366824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.438962 (E_RNA) where: Base-Base interactions energy: -138.679 where: short stacking energy: -80.302 Base-Backbone interact. energy: -0.102 local terms energy: -97.658050 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -22.311 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: 28 Temperature: 1.050000 Total energy: -232.475593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.475593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.660002 (E_RNA) where: Base-Base interactions energy: -134.869 where: short stacking energy: -69.244 Base-Backbone interact. energy: -0.244 local terms energy: -97.546488 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -16.247 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -205.048062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.048062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.048062 (E_RNA) where: Base-Base interactions energy: -119.310 where: short stacking energy: -60.516 Base-Backbone interact. energy: -0.153 local terms energy: -85.585278 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -13.839 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: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -218.755164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.755164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.115648 (E_RNA) where: Base-Base interactions energy: -125.755 where: short stacking energy: -71.453 Base-Backbone interact. energy: -0.199 local terms energy: -93.162006 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -206.793895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.793895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.793895 (E_RNA) where: Base-Base interactions energy: -129.751 where: short stacking energy: -65.092 Base-Backbone interact. energy: -0.510 local terms energy: -76.532771 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -15.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -206.733079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.733079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.754427 (E_RNA) where: Base-Base interactions energy: -128.558 where: short stacking energy: -65.830 Base-Backbone interact. energy: -0.936 local terms energy: -77.260631 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -12.126 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: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -150.610206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.610206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.590921 (E_RNA) where: Base-Base interactions energy: -69.462 where: short stacking energy: -43.970 Base-Backbone interact. energy: -0.382 local terms energy: -81.747278 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: 0.981 (S_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: 28 Temperature: 1.350000 Total energy: -172.944270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.944270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.201605 (E_RNA) where: Base-Base interactions energy: -108.858 where: short stacking energy: -54.126 Base-Backbone interact. energy: -0.061 local terms energy: -64.282151 where: bonds (distance) C4'-P energy: -10.663 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -281.041089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.041089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.041089 (E_RNA) where: Base-Base interactions energy: -177.486 where: short stacking energy: -97.389 Base-Backbone interact. energy: -0.044 local terms energy: -103.510578 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -27.203 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: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -251.650279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.650279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.650279 (E_RNA) where: Base-Base interactions energy: -149.918 where: short stacking energy: -85.727 Base-Backbone interact. energy: -0.055 local terms energy: -101.677654 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -254.813888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.813888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.819593 (E_RNA) where: Base-Base interactions energy: -156.490 where: short stacking energy: -81.251 Base-Backbone interact. energy: -0.045 local terms energy: -98.285199 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -231.572609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.572609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.572609 (E_RNA) where: Base-Base interactions energy: -126.946 where: short stacking energy: -64.617 Base-Backbone interact. energy: -0.017 local terms energy: -104.609780 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -19.964 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: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -214.133029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.133029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.166801 (E_RNA) where: Base-Base interactions energy: -129.706 where: short stacking energy: -71.934 Base-Backbone interact. energy: -0.461 local terms energy: -83.999858 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -21.903 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: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -219.840923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.840923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.900698 (E_RNA) where: Base-Base interactions energy: -132.897 where: short stacking energy: -75.683 Base-Backbone interact. energy: -1.151 local terms energy: -85.853271 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -220.853220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.853220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.953967 (E_RNA) where: Base-Base interactions energy: -136.078 where: short stacking energy: -72.137 Base-Backbone interact. energy: 3.418 local terms energy: -88.293324 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -214.668012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.668012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.180086 (E_RNA) where: Base-Base interactions energy: -126.084 where: short stacking energy: -68.171 Base-Backbone interact. energy: -0.054 local terms energy: -89.042695 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -15.418 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -173.570553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.570553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.312196 (E_RNA) where: Base-Base interactions energy: -104.901 where: short stacking energy: -52.788 Base-Backbone interact. energy: -1.241 local terms energy: -71.170668 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -175.395194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.395194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.542014 (E_RNA) where: Base-Base interactions energy: -102.645 where: short stacking energy: -47.184 Base-Backbone interact. energy: -0.604 local terms energy: -72.292703 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -3.801 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -269.625616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.625616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.625616 (E_RNA) where: Base-Base interactions energy: -164.068 where: short stacking energy: -94.787 Base-Backbone interact. energy: -0.714 local terms energy: -104.843464 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -25.871 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: 30 Temperature: 0.950000 Total energy: -261.267135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.267135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.442517 (E_RNA) where: Base-Base interactions energy: -155.172 where: short stacking energy: -88.186 Base-Backbone interact. energy: 3.102 local terms energy: -109.372370 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -257.046386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.046386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.328705 (E_RNA) where: Base-Base interactions energy: -161.886 where: short stacking energy: -93.384 Base-Backbone interact. energy: -0.356 local terms energy: -95.086330 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -235.810980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.810980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.810980 (E_RNA) where: Base-Base interactions energy: -151.433 where: short stacking energy: -77.260 Base-Backbone interact. energy: -0.125 local terms energy: -84.253525 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -16.388 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: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -230.140605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.140605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.140605 (E_RNA) where: Base-Base interactions energy: -141.126 where: short stacking energy: -72.497 Base-Backbone interact. energy: -0.115 local terms energy: -88.899905 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -18.271 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: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -220.790695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.790695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.792382 (E_RNA) where: Base-Base interactions energy: -132.258 where: short stacking energy: -62.963 Base-Backbone interact. energy: -0.302 local terms energy: -88.232492 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -13.111 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: 30 Temperature: 1.200000 Total energy: -209.505224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.505224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.060798 (E_RNA) where: Base-Base interactions energy: -113.697 where: short stacking energy: -62.983 Base-Backbone interact. energy: -0.523 local terms energy: -95.840714 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -205.242640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.242640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.393590 (E_RNA) where: Base-Base interactions energy: -121.826 where: short stacking energy: -65.335 Base-Backbone interact. energy: 0.904 local terms energy: -84.471645 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -16.287 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -182.419652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.419652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.394347 (E_RNA) where: Base-Base interactions energy: -122.717 where: short stacking energy: -77.273 Base-Backbone interact. energy: -0.721 local terms energy: -61.956849 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -12.012 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -11.798 Dist. restrs. and SS energy: 2.975 (S_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: 30 Temperature: 1.350000 Total energy: -157.429297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.429297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.530161 (E_RNA) where: Base-Base interactions energy: -87.215 where: short stacking energy: -44.496 Base-Backbone interact. energy: -0.413 local terms energy: -69.902252 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -7.145 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: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -286.825816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.825816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.925052 (E_RNA) where: Base-Base interactions energy: -174.088 where: short stacking energy: -102.161 Base-Backbone interact. energy: 0.619 local terms energy: -113.456279 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -260.801217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.801217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.811120 (E_RNA) where: Base-Base interactions energy: -157.899 where: short stacking energy: -95.294 Base-Backbone interact. energy: 1.571 local terms energy: -104.483214 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -262.905922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.905922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.905922 (E_RNA) where: Base-Base interactions energy: -157.200 where: short stacking energy: -77.736 Base-Backbone interact. energy: -0.003 local terms energy: -105.702767 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -24.592 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: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -223.313059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.313059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.364786 (E_RNA) where: Base-Base interactions energy: -143.923 where: short stacking energy: -75.804 Base-Backbone interact. energy: 0.215 local terms energy: -79.656773 where: bonds (distance) C4'-P energy: -10.112 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -18.018 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: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -246.145062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.145062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.152158 (E_RNA) where: Base-Base interactions energy: -156.049 where: short stacking energy: -90.800 Base-Backbone interact. energy: -0.574 local terms energy: -89.528531 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -22.398 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: 31 Temperature: 1.150000 Total energy: -207.269610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.269610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.327350 (E_RNA) where: Base-Base interactions energy: -124.795 where: short stacking energy: -63.830 Base-Backbone interact. energy: -0.602 local terms energy: -81.929979 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -16.443 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: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -213.441307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.441307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.727651 (E_RNA) where: Base-Base interactions energy: -125.692 where: short stacking energy: -75.873 Base-Backbone interact. energy: -0.294 local terms energy: -87.741016 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -189.392863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.392863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.902668 (E_RNA) where: Base-Base interactions energy: -108.016 where: short stacking energy: -58.796 Base-Backbone interact. energy: -0.059 local terms energy: -83.827729 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -205.208524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.208524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.338215 (E_RNA) where: Base-Base interactions energy: -122.771 where: short stacking energy: -63.120 Base-Backbone interact. energy: 0.259 local terms energy: -82.825625 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -14.336 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: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -167.363859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.363859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.538537 (E_RNA) where: Base-Base interactions energy: -104.873 where: short stacking energy: -53.800 Base-Backbone interact. energy: -0.205 local terms energy: -64.460524 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -289.296599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.296599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.307313 (E_RNA) where: Base-Base interactions energy: -180.150 where: short stacking energy: -101.293 Base-Backbone interact. energy: 1.322 local terms energy: -110.479795 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -27.658 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: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -279.360472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.360472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.511882 (E_RNA) where: Base-Base interactions energy: -165.191 where: short stacking energy: -105.712 Base-Backbone interact. energy: -1.099 local terms energy: -113.222232 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -29.972 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: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -274.101478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.101478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.170706 (E_RNA) where: Base-Base interactions energy: -166.674 where: short stacking energy: -106.886 Base-Backbone interact. energy: -0.153 local terms energy: -107.343750 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -228.851193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.851193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.851193 (E_RNA) where: Base-Base interactions energy: -137.374 where: short stacking energy: -71.185 Base-Backbone interact. energy: -0.380 local terms energy: -91.096630 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -15.609 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: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -224.653909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.653909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.653909 (E_RNA) where: Base-Base interactions energy: -137.918 where: short stacking energy: -74.915 Base-Backbone interact. energy: -0.297 local terms energy: -86.439027 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -15.996 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: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -194.490674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.490674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.531722 (E_RNA) where: Base-Base interactions energy: -108.890 where: short stacking energy: -56.342 Base-Backbone interact. energy: -0.067 local terms energy: -85.574046 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -13.009 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: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -200.262196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.262196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.557457 (E_RNA) where: Base-Base interactions energy: -112.928 where: short stacking energy: -52.815 Base-Backbone interact. energy: -2.022 local terms energy: -85.606902 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -10.320 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -176.211522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.211522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.237160 (E_RNA) where: Base-Base interactions energy: -114.973 where: short stacking energy: -53.185 Base-Backbone interact. energy: -0.596 local terms energy: -64.668744 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -5.784 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -179.563115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.563115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.881908 (E_RNA) where: Base-Base interactions energy: -93.052 where: short stacking energy: -50.218 Base-Backbone interact. energy: 0.445 local terms energy: -89.274883 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -12.072 Dist. restrs. and SS energy: 2.319 (S_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: 32 Temperature: 1.350000 Total energy: -176.719324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.719324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.733944 (E_RNA) where: Base-Base interactions energy: -106.524 where: short stacking energy: -48.016 Base-Backbone interact. energy: -0.059 local terms energy: -70.151331 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -9.230 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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -286.602163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.602163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.602163 (E_RNA) where: Base-Base interactions energy: -176.767 where: short stacking energy: -102.606 Base-Backbone interact. energy: -0.014 local terms energy: -109.821597 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -27.311 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: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -272.582564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.582564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.787015 (E_RNA) where: Base-Base interactions energy: -163.285 where: short stacking energy: -84.961 Base-Backbone interact. energy: -0.039 local terms energy: -109.463177 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -270.889876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.889876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.904918 (E_RNA) where: Base-Base interactions energy: -176.310 where: short stacking energy: -102.961 Base-Backbone interact. energy: -0.109 local terms energy: -94.486043 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -28.424 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: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -226.600102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.600102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.771980 (E_RNA) where: Base-Base interactions energy: -137.575 where: short stacking energy: -71.972 Base-Backbone interact. energy: -0.622 local terms energy: -88.575441 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -17.857 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: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -217.491248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.491248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.527257 (E_RNA) where: Base-Base interactions energy: -131.145 where: short stacking energy: -71.265 Base-Backbone interact. energy: 1.375 local terms energy: -87.757534 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -13.640 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: 33 Temperature: 1.150000 Total energy: -229.532826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.532826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.532826 (E_RNA) where: Base-Base interactions energy: -136.707 where: short stacking energy: -75.863 Base-Backbone interact. energy: -0.044 local terms energy: -92.781416 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -16.937 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: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -194.064542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.064542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.762581 (E_RNA) where: Base-Base interactions energy: -117.997 where: short stacking energy: -57.834 Base-Backbone interact. energy: -0.232 local terms energy: -78.533292 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -11.651 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -177.597136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.597136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.177239 (E_RNA) where: Base-Base interactions energy: -103.778 where: short stacking energy: -60.963 Base-Backbone interact. energy: -0.769 local terms energy: -74.629901 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -11.317 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. 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: -179.921512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.921512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.953502 (E_RNA) where: Base-Base interactions energy: -114.680 where: short stacking energy: -48.935 Base-Backbone interact. energy: -0.272 local terms energy: -68.001192 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -159.145892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.145892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.364109 (E_RNA) where: Base-Base interactions energy: -108.315 where: short stacking energy: -49.475 Base-Backbone interact. energy: 1.699 local terms energy: -52.747832 where: bonds (distance) C4'-P energy: -9.003 bonds (distance) P-C4' energy: -10.547 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -6.452 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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -290.652334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.652334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.716539 (E_RNA) where: Base-Base interactions energy: -186.049 where: short stacking energy: -111.023 Base-Backbone interact. energy: -0.001 local terms energy: -104.667133 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -267.253013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.253013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.382884 (E_RNA) where: Base-Base interactions energy: -164.243 where: short stacking energy: -89.458 Base-Backbone interact. energy: -0.020 local terms energy: -103.119056 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -23.734 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: 34 Temperature: 1.000000 Total energy: -262.098419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.098419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.102787 (E_RNA) where: Base-Base interactions energy: -157.281 where: short stacking energy: -94.087 Base-Backbone interact. energy: -0.026 local terms energy: -104.795878 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -26.661 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: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -222.354420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.354420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.354420 (E_RNA) where: Base-Base interactions energy: -118.178 where: short stacking energy: -64.932 Base-Backbone interact. energy: -0.004 local terms energy: -104.172154 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -17.313 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: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -212.816475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.816475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.818878 (E_RNA) where: Base-Base interactions energy: -129.934 where: short stacking energy: -67.941 Base-Backbone interact. energy: -0.036 local terms energy: -82.848615 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -19.173 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: 34 Temperature: 1.150000 Total energy: -224.202753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.202753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.393885 (E_RNA) where: Base-Base interactions energy: -133.519 where: short stacking energy: -72.940 Base-Backbone interact. energy: 0.960 local terms energy: -91.835375 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -187.804003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.804003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.969553 (E_RNA) where: Base-Base interactions energy: -106.307 where: short stacking energy: -58.646 Base-Backbone interact. energy: 1.136 local terms energy: -84.797875 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -16.490 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -210.378056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.378056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.378056 (E_RNA) where: Base-Base interactions energy: -121.919 where: short stacking energy: -63.465 Base-Backbone interact. energy: -0.100 local terms energy: -88.359414 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -16.354 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: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -191.763274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.763274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.752976 (E_RNA) where: Base-Base interactions energy: -114.539 where: short stacking energy: -54.758 Base-Backbone interact. energy: -1.020 local terms energy: -78.193935 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 1.990 (S_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: 34 Temperature: 1.350000 Total energy: -171.326025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.326025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.360187 (E_RNA) where: Base-Base interactions energy: -101.911 where: short stacking energy: -53.993 Base-Backbone interact. energy: -1.237 local terms energy: -68.211844 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -6.910 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: 35 Temperature: 0.900000 Total energy: -282.915511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.915511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.916137 (E_RNA) where: Base-Base interactions energy: -178.111 where: short stacking energy: -97.420 Base-Backbone interact. energy: -0.131 local terms energy: -104.674828 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -32.112 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: 35 Temperature: 0.950000 Total energy: -251.047341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.047341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.332325 (E_RNA) where: Base-Base interactions energy: -154.346 where: short stacking energy: -84.072 Base-Backbone interact. energy: 0.265 local terms energy: -98.251326 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -266.919443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.919443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.961359 (E_RNA) where: Base-Base interactions energy: -161.569 where: short stacking energy: -92.709 Base-Backbone interact. energy: -0.001 local terms energy: -105.391657 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -27.622 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: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -223.347848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.347848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.431345 (E_RNA) where: Base-Base interactions energy: -136.885 where: short stacking energy: -67.634 Base-Backbone interact. energy: -0.479 local terms energy: -86.067671 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -16.934 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: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -221.265921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.265921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.669835 (E_RNA) where: Base-Base interactions energy: -135.325 where: short stacking energy: -76.457 Base-Backbone interact. energy: 0.326 local terms energy: -86.670384 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -196.209129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.209129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.438038 (E_RNA) where: Base-Base interactions energy: -118.962 where: short stacking energy: -63.744 Base-Backbone interact. energy: 1.051 local terms energy: -81.526404 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -208.168803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.168803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.505741 (E_RNA) where: Base-Base interactions energy: -124.473 where: short stacking energy: -74.776 Base-Backbone interact. energy: -0.377 local terms energy: -84.655235 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -196.570408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.570408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.276377 (E_RNA) where: Base-Base interactions energy: -113.302 where: short stacking energy: -57.725 Base-Backbone interact. energy: -0.533 local terms energy: -83.440900 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -184.446420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.446420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.673302 (E_RNA) where: Base-Base interactions energy: -107.875 where: short stacking energy: -61.599 Base-Backbone interact. energy: 0.348 local terms energy: -79.146062 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -182.199207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.199207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.383043 (E_RNA) where: Base-Base interactions energy: -106.327 where: short stacking energy: -52.900 Base-Backbone interact. energy: -0.200 local terms energy: -75.855932 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -6.268 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: 36 Temperature: 0.900000 Total energy: -266.308091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.308091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.327958 (E_RNA) where: Base-Base interactions energy: -165.037 where: short stacking energy: -92.527 Base-Backbone interact. energy: -0.037 local terms energy: -101.254269 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -269.926008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.926008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.051101 (E_RNA) where: Base-Base interactions energy: -166.510 where: short stacking energy: -96.952 Base-Backbone interact. energy: -0.349 local terms energy: -106.192786 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -245.688335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.688335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.756368 (E_RNA) where: Base-Base interactions energy: -161.243 where: short stacking energy: -65.557 Base-Backbone interact. energy: -1.025 local terms energy: -83.488122 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -10.799 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -231.247365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.247365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.352894 (E_RNA) where: Base-Base interactions energy: -136.430 where: short stacking energy: -74.984 Base-Backbone interact. energy: -0.171 local terms energy: -94.751451 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -19.924 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -209.180651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.180651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.275942 (E_RNA) where: Base-Base interactions energy: -126.520 where: short stacking energy: -71.289 Base-Backbone interact. energy: -0.150 local terms energy: -85.606185 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -16.639 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -220.507300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.507300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.594284 (E_RNA) where: Base-Base interactions energy: -132.251 where: short stacking energy: -74.025 Base-Backbone interact. energy: -0.008 local terms energy: -88.335157 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -23.378 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: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -225.239507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.239507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.310836 (E_RNA) where: Base-Base interactions energy: -137.533 where: short stacking energy: -71.063 Base-Backbone interact. energy: -0.335 local terms energy: -87.442279 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -15.081 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: 36 Temperature: 1.250000 Total energy: -192.870619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.870619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.291926 (E_RNA) where: Base-Base interactions energy: -109.825 where: short stacking energy: -59.025 Base-Backbone interact. energy: -0.170 local terms energy: -85.296926 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -185.593188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.593188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.593188 (E_RNA) where: Base-Base interactions energy: -112.097 where: short stacking energy: -50.133 Base-Backbone interact. energy: -0.597 local terms energy: -72.898264 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: -0.000 (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: 36 Temperature: 1.350000 Total energy: -189.025467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.025467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.123004 (E_RNA) where: Base-Base interactions energy: -113.178 where: short stacking energy: -56.656 Base-Backbone interact. energy: -0.124 local terms energy: -75.821648 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -16.662 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: 37 Temperature: 0.900000 Total energy: -277.016428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.016428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.331467 (E_RNA) where: Base-Base interactions energy: -169.238 where: short stacking energy: -84.340 Base-Backbone interact. energy: 0.109 local terms energy: -108.202401 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -274.282951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.282951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.846697 (E_RNA) where: Base-Base interactions energy: -170.405 where: short stacking energy: -104.109 Base-Backbone interact. energy: -0.791 local terms energy: -105.650665 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -241.449463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.449463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.727932 (E_RNA) where: Base-Base interactions energy: -149.636 where: short stacking energy: -73.487 Base-Backbone interact. energy: -0.067 local terms energy: -92.024494 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -13.252 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -207.429398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.429398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.503013 (E_RNA) where: Base-Base interactions energy: -124.281 where: short stacking energy: -64.525 Base-Backbone interact. energy: -0.349 local terms energy: -85.873439 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -220.739482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.739482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.887042 (E_RNA) where: Base-Base interactions energy: -142.245 where: short stacking energy: -60.400 Base-Backbone interact. energy: -0.587 local terms energy: -78.055575 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -232.780617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.780617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.268931 (E_RNA) where: Base-Base interactions energy: -134.973 where: short stacking energy: -83.892 Base-Backbone interact. energy: -0.507 local terms energy: -97.789786 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -211.102200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.102200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.268187 (E_RNA) where: Base-Base interactions energy: -123.042 where: short stacking energy: -67.355 Base-Backbone interact. energy: -0.261 local terms energy: -87.965096 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -195.343093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.343093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.436535 (E_RNA) where: Base-Base interactions energy: -105.698 where: short stacking energy: -51.729 Base-Backbone interact. energy: -0.212 local terms energy: -89.526615 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -10.513 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: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -208.020640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.020640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.110722 (E_RNA) where: Base-Base interactions energy: -118.732 where: short stacking energy: -66.808 Base-Backbone interact. energy: -0.025 local terms energy: -89.354333 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -22.659 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: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -176.109675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.109675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.136839 (E_RNA) where: Base-Base interactions energy: -105.066 where: short stacking energy: -48.674 Base-Backbone interact. energy: 1.579 local terms energy: -72.649914 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -8.802 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: 38 Temperature: 0.900000 Total energy: -285.485961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.485961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.555806 (E_RNA) where: Base-Base interactions energy: -172.445 where: short stacking energy: -91.243 Base-Backbone interact. energy: -0.029 local terms energy: -113.082394 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -278.089416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.089416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.889543 (E_RNA) where: Base-Base interactions energy: -169.344 where: short stacking energy: -101.039 Base-Backbone interact. energy: -0.161 local terms energy: -111.384244 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -238.104148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.104148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.119477 (E_RNA) where: Base-Base interactions energy: -137.441 where: short stacking energy: -82.138 Base-Backbone interact. energy: -0.035 local terms energy: -100.643573 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -208.371760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.371760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.075266 (E_RNA) where: Base-Base interactions energy: -133.185 where: short stacking energy: -56.324 Base-Backbone interact. energy: -0.609 local terms energy: -77.281058 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -10.395 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -244.503541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.503541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.582801 (E_RNA) where: Base-Base interactions energy: -150.604 where: short stacking energy: -72.121 Base-Backbone interact. energy: -0.470 local terms energy: -93.508285 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -19.945 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: 38 Temperature: 1.150000 Total energy: -214.285967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.285967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.478239 (E_RNA) where: Base-Base interactions energy: -128.411 where: short stacking energy: -65.790 Base-Backbone interact. energy: -0.235 local terms energy: -85.832067 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -19.952 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -189.416866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.416866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.416866 (E_RNA) where: Base-Base interactions energy: -112.781 where: short stacking energy: -54.985 Base-Backbone interact. energy: 0.298 local terms energy: -76.933752 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -193.659930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.659930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.693485 (E_RNA) where: Base-Base interactions energy: -117.632 where: short stacking energy: -55.167 Base-Backbone interact. energy: 0.339 local terms energy: -76.400413 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -15.786 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: 38 Temperature: 1.300000 Total energy: -175.021904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.021904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.021904 (E_RNA) where: Base-Base interactions energy: -97.364 where: short stacking energy: -39.411 Base-Backbone interact. energy: -0.666 local terms energy: -76.992402 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -13.028 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: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -182.536183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.536183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.600172 (E_RNA) where: Base-Base interactions energy: -113.714 where: short stacking energy: -46.690 Base-Backbone interact. energy: 1.604 local terms energy: -70.489587 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -7.342 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: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -274.746489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.746489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.746489 (E_RNA) where: Base-Base interactions energy: -163.243 where: short stacking energy: -98.902 Base-Backbone interact. energy: -0.490 local terms energy: -111.012857 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -28.789 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -262.898459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.898459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.123422 (E_RNA) where: Base-Base interactions energy: -161.748 where: short stacking energy: -93.723 Base-Backbone interact. energy: -0.261 local terms energy: -104.114882 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -243.571479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.571479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.571479 (E_RNA) where: Base-Base interactions energy: -145.357 where: short stacking energy: -83.904 Base-Backbone interact. energy: -0.098 local terms energy: -98.115881 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -26.592 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: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -240.321772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.321772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.329790 (E_RNA) where: Base-Base interactions energy: -147.785 where: short stacking energy: -70.275 Base-Backbone interact. energy: -0.261 local terms energy: -92.284249 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -18.339 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: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -204.529526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.529526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.748476 (E_RNA) where: Base-Base interactions energy: -119.922 where: short stacking energy: -64.682 Base-Backbone interact. energy: -0.004 local terms energy: -84.821780 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -201.905112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.905112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.999127 (E_RNA) where: Base-Base interactions energy: -116.330 where: short stacking energy: -64.845 Base-Backbone interact. energy: -0.075 local terms energy: -85.594320 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -13.575 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -206.423914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.423914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.988845 (E_RNA) where: Base-Base interactions energy: -118.309 where: short stacking energy: -64.685 Base-Backbone interact. energy: -0.204 local terms energy: -88.476170 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -188.133628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.133628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.433306 (E_RNA) where: Base-Base interactions energy: -107.520 where: short stacking energy: -56.739 Base-Backbone interact. energy: 0.399 local terms energy: -81.312842 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -179.330024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.330024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.435834 (E_RNA) where: Base-Base interactions energy: -108.957 where: short stacking energy: -55.474 Base-Backbone interact. energy: -0.214 local terms energy: -70.264769 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -12.427 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -181.302168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.302168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.689366 (E_RNA) where: Base-Base interactions energy: -103.519 where: short stacking energy: -58.338 Base-Backbone interact. energy: -0.086 local terms energy: -78.084681 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -262.612120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.612120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.102966 (E_RNA) where: Base-Base interactions energy: -152.288 where: short stacking energy: -96.928 Base-Backbone interact. energy: -0.067 local terms energy: -112.747233 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -273.552820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.552820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.553251 (E_RNA) where: Base-Base interactions energy: -159.889 where: short stacking energy: -98.091 Base-Backbone interact. energy: -0.013 local terms energy: -113.650792 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -31.043 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: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -250.131857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.131857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.184183 (E_RNA) where: Base-Base interactions energy: -151.131 where: short stacking energy: -81.268 Base-Backbone interact. energy: -0.127 local terms energy: -98.925291 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -23.866 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: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -239.206902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.206902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.220641 (E_RNA) where: Base-Base interactions energy: -144.624 where: short stacking energy: -79.426 Base-Backbone interact. energy: -0.088 local terms energy: -94.509085 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -19.467 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: 40 Temperature: 1.100000 Total energy: -218.577766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.577766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.750846 (E_RNA) where: Base-Base interactions energy: -130.432 where: short stacking energy: -70.971 Base-Backbone interact. energy: -0.095 local terms energy: -88.224227 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -209.589048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.589048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.982883 (E_RNA) where: Base-Base interactions energy: -134.162 where: short stacking energy: -56.720 Base-Backbone interact. energy: -0.155 local terms energy: -75.665635 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -200.780540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.780540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.797804 (E_RNA) where: Base-Base interactions energy: -121.569 where: short stacking energy: -60.783 Base-Backbone interact. energy: -0.249 local terms energy: -78.979754 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -14.708 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: 40 Temperature: 1.250000 Total energy: -227.546162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.546162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.706106 (E_RNA) where: Base-Base interactions energy: -133.733 where: short stacking energy: -65.118 Base-Backbone interact. energy: -0.251 local terms energy: -93.721623 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -16.318 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: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -192.774914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.774914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.882161 (E_RNA) where: Base-Base interactions energy: -110.417 where: short stacking energy: -57.949 Base-Backbone interact. energy: -0.013 local terms energy: -82.452432 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -19.522 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: 40 Temperature: 1.350000 Total energy: -185.864330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.864330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.864330 (E_RNA) where: Base-Base interactions energy: -106.685 where: short stacking energy: -48.399 Base-Backbone interact. energy: -0.126 local terms energy: -79.053863 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -12.707 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: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -275.331817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.331817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.063114 (E_RNA) where: Base-Base interactions energy: -167.476 where: short stacking energy: -95.033 Base-Backbone interact. energy: -0.020 local terms energy: -110.567189 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 2.731 (S_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: 41 Temperature: 0.950000 Total energy: -272.634454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.634454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.677826 (E_RNA) where: Base-Base interactions energy: -172.502 where: short stacking energy: -93.521 Base-Backbone interact. energy: -0.001 local terms energy: -100.175166 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -26.312 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: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -266.661933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.661933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.670230 (E_RNA) where: Base-Base interactions energy: -163.012 where: short stacking energy: -87.796 Base-Backbone interact. energy: -0.742 local terms energy: -102.916147 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -245.174977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.174977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.215689 (E_RNA) where: Base-Base interactions energy: -145.715 where: short stacking energy: -80.522 Base-Backbone interact. energy: -0.003 local terms energy: -99.498066 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -237.376028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.376028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.597258 (E_RNA) where: Base-Base interactions energy: -143.512 where: short stacking energy: -76.910 Base-Backbone interact. energy: -0.089 local terms energy: -93.996415 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -224.555527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.555527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.597141 (E_RNA) where: Base-Base interactions energy: -141.486 where: short stacking energy: -76.191 Base-Backbone interact. energy: -0.634 local terms energy: -82.477708 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -18.507 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: 41 Temperature: 1.200000 Total energy: -209.251637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.251637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.351160 (E_RNA) where: Base-Base interactions energy: -121.117 where: short stacking energy: -60.950 Base-Backbone interact. energy: -0.152 local terms energy: -88.082194 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -17.330 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: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -201.632805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.632805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.723064 (E_RNA) where: Base-Base interactions energy: -122.739 where: short stacking energy: -67.089 Base-Backbone interact. energy: -0.103 local terms energy: -78.881064 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -16.149 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: 41 Temperature: 1.300000 Total energy: -197.420061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.420061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.472752 (E_RNA) where: Base-Base interactions energy: -123.034 where: short stacking energy: -62.795 Base-Backbone interact. energy: -0.150 local terms energy: -74.288793 where: bonds (distance) C4'-P energy: -7.677 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -14.877 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: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -161.082864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.082864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.128840 (E_RNA) where: Base-Base interactions energy: -86.827 where: short stacking energy: -46.026 Base-Backbone interact. energy: -0.355 local terms energy: -73.946393 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -5.792 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: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -280.916403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.916403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.978111 (E_RNA) where: Base-Base interactions energy: -178.232 where: short stacking energy: -105.515 Base-Backbone interact. energy: -0.674 local terms energy: -102.071826 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -25.445 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -251.723813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.723813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.490432 (E_RNA) where: Base-Base interactions energy: -159.933 where: short stacking energy: -82.908 Base-Backbone interact. energy: -0.244 local terms energy: -94.313220 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -235.256554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.256554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.275879 (E_RNA) where: Base-Base interactions energy: -145.689 where: short stacking energy: -74.948 Base-Backbone interact. energy: 1.439 local terms energy: -91.025557 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -17.105 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: 42 Temperature: 1.050000 Total energy: -221.768563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.768563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.965199 (E_RNA) where: Base-Base interactions energy: -136.659 where: short stacking energy: -76.861 Base-Backbone interact. energy: 1.220 local terms energy: -87.526439 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -233.812086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.812086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.825662 (E_RNA) where: Base-Base interactions energy: -140.599 where: short stacking energy: -73.362 Base-Backbone interact. energy: -0.466 local terms energy: -92.760304 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -213.713468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.713468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.189092 (E_RNA) where: Base-Base interactions energy: -128.926 where: short stacking energy: -65.510 Base-Backbone interact. energy: 0.345 local terms energy: -85.608712 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -15.809 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: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -205.001125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.001125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.097776 (E_RNA) where: Base-Base interactions energy: -122.322 where: short stacking energy: -61.629 Base-Backbone interact. energy: -0.348 local terms energy: -82.427972 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -204.209610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.209610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.240603 (E_RNA) where: Base-Base interactions energy: -114.392 where: short stacking energy: -65.718 Base-Backbone interact. energy: -0.102 local terms energy: -89.746965 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -18.517 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: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -182.879820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.879820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.946562 (E_RNA) where: Base-Base interactions energy: -107.471 where: short stacking energy: -48.578 Base-Backbone interact. energy: -0.649 local terms energy: -74.826538 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -188.393581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.393581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.572118 (E_RNA) where: Base-Base interactions energy: -114.251 where: short stacking energy: -61.351 Base-Backbone interact. energy: -0.194 local terms energy: -74.126409 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -2.723 tors. eta vs tors. theta energy: -17.034 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: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -271.480547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.480547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.487007 (E_RNA) where: Base-Base interactions energy: -171.540 where: short stacking energy: -98.349 Base-Backbone interact. energy: -0.202 local terms energy: -99.744637 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -256.354217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.354217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.379553 (E_RNA) where: Base-Base interactions energy: -152.503 where: short stacking energy: -79.197 Base-Backbone interact. energy: -0.101 local terms energy: -103.776114 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -248.584673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.584673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.296997 (E_RNA) where: Base-Base interactions energy: -160.214 where: short stacking energy: -89.782 Base-Backbone interact. energy: -0.071 local terms energy: -91.012378 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -223.672819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.672819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.679941 (E_RNA) where: Base-Base interactions energy: -136.339 where: short stacking energy: -83.687 Base-Backbone interact. energy: -0.044 local terms energy: -87.296846 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -19.994 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: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -229.027878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.027878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.132185 (E_RNA) where: Base-Base interactions energy: -141.162 where: short stacking energy: -79.253 Base-Backbone interact. energy: -0.052 local terms energy: -87.918124 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -236.112974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.112974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.112974 (E_RNA) where: Base-Base interactions energy: -152.763 where: short stacking energy: -82.689 Base-Backbone interact. energy: -0.049 local terms energy: -83.300916 where: bonds (distance) C4'-P energy: -9.379 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -19.776 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: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -205.636253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.636253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.636253 (E_RNA) where: Base-Base interactions energy: -120.721 where: short stacking energy: -59.400 Base-Backbone interact. energy: -0.377 local terms energy: -84.538782 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -12.987 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: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -194.756364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.756364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.809886 (E_RNA) where: Base-Base interactions energy: -112.774 where: short stacking energy: -59.474 Base-Backbone interact. energy: -0.201 local terms energy: -83.835074 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 2.054 (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: 43 Temperature: 1.300000 Total energy: -192.735549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.735549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.440797 (E_RNA) where: Base-Base interactions energy: -110.688 where: short stacking energy: -52.756 Base-Backbone interact. energy: -0.110 local terms energy: -82.642650 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -15.505 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -159.078502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.078502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.078502 (E_RNA) where: Base-Base interactions energy: -100.336 where: short stacking energy: -46.169 Base-Backbone interact. energy: -0.069 local terms energy: -58.674049 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -3.258 tors. eta vs tors. theta energy: -2.792 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -288.831486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.831486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.865849 (E_RNA) where: Base-Base interactions energy: -173.898 where: short stacking energy: -104.985 Base-Backbone interact. energy: -0.519 local terms energy: -114.448281 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -30.157 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: 44 Temperature: 0.950000 Total energy: -256.940922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.940922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.953756 (E_RNA) where: Base-Base interactions energy: -160.023 where: short stacking energy: -89.868 Base-Backbone interact. energy: -0.051 local terms energy: -96.878858 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -243.088888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.088888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.177510 (E_RNA) where: Base-Base interactions energy: -146.722 where: short stacking energy: -72.881 Base-Backbone interact. energy: -0.147 local terms energy: -96.309279 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -17.023 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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -227.809499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.809499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.580355 (E_RNA) where: Base-Base interactions energy: -126.413 where: short stacking energy: -71.782 Base-Backbone interact. energy: -1.258 local terms energy: -101.909419 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 1.771 (S_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: 44 Temperature: 1.100000 Total energy: -226.271002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.271002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.368415 (E_RNA) where: Base-Base interactions energy: -134.259 where: short stacking energy: -71.669 Base-Backbone interact. energy: -0.722 local terms energy: -91.386650 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -220.138483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.138483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.403713 (E_RNA) where: Base-Base interactions energy: -139.199 where: short stacking energy: -75.513 Base-Backbone interact. energy: -0.590 local terms energy: -80.614615 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -18.431 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: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -211.075079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.075079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.323875 (E_RNA) where: Base-Base interactions energy: -124.536 where: short stacking energy: -63.876 Base-Backbone interact. energy: -0.183 local terms energy: -86.604550 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -10.545 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: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -199.771315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.771315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.888887 (E_RNA) where: Base-Base interactions energy: -114.455 where: short stacking energy: -55.305 Base-Backbone interact. energy: -1.302 local terms energy: -86.131767 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -157.546184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.546184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.669418 (E_RNA) where: Base-Base interactions energy: -92.481 where: short stacking energy: -47.295 Base-Backbone interact. energy: -0.489 local terms energy: -64.699385 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -7.666 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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -183.195358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.195358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.909435 (E_RNA) where: Base-Base interactions energy: -106.417 where: short stacking energy: -41.606 Base-Backbone interact. energy: -0.192 local terms energy: -77.300900 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -7.971 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -284.517981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.517981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.544338 (E_RNA) where: Base-Base interactions energy: -172.121 where: short stacking energy: -103.083 Base-Backbone interact. energy: -0.075 local terms energy: -112.348617 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -260.187157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.187157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.250398 (E_RNA) where: Base-Base interactions energy: -153.592 where: short stacking energy: -92.295 Base-Backbone interact. energy: -0.068 local terms energy: -106.590250 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -24.346 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: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -238.552295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.552295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.878696 (E_RNA) where: Base-Base interactions energy: -141.678 where: short stacking energy: -73.975 Base-Backbone interact. energy: -0.168 local terms energy: -97.033210 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -226.363554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.363554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.450989 (E_RNA) where: Base-Base interactions energy: -134.272 where: short stacking energy: -70.285 Base-Backbone interact. energy: -0.427 local terms energy: -91.751783 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -249.073087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.073087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.129526 (E_RNA) where: Base-Base interactions energy: -149.039 where: short stacking energy: -84.029 Base-Backbone interact. energy: -0.645 local terms energy: -99.445483 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -29.672 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: 45 Temperature: 1.150000 Total energy: -220.360227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.360227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.360227 (E_RNA) where: Base-Base interactions energy: -135.578 where: short stacking energy: -64.397 Base-Backbone interact. energy: -0.087 local terms energy: -84.694658 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -16.193 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: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -214.495291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.495291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.518333 (E_RNA) where: Base-Base interactions energy: -132.040 where: short stacking energy: -65.451 Base-Backbone interact. energy: -0.483 local terms energy: -81.995282 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -14.468 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: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -185.398305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.398305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.707295 (E_RNA) where: Base-Base interactions energy: -118.702 where: short stacking energy: -55.739 Base-Backbone interact. energy: 1.059 local terms energy: -70.064404 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -203.773482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.773482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.853360 (E_RNA) where: Base-Base interactions energy: -117.036 where: short stacking energy: -58.779 Base-Backbone interact. energy: -0.083 local terms energy: -86.734388 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -13.656 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: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -142.076905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.076905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.853205 (E_RNA) where: Base-Base interactions energy: -83.889 where: short stacking energy: -40.797 Base-Backbone interact. energy: 0.253 local terms energy: -59.217358 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -285.400528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.400528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.406739 (E_RNA) where: Base-Base interactions energy: -178.868 where: short stacking energy: -103.289 Base-Backbone interact. energy: -0.005 local terms energy: -106.532940 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -272.931541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.931541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.931541 (E_RNA) where: Base-Base interactions energy: -164.820 where: short stacking energy: -102.688 Base-Backbone interact. energy: -0.401 local terms energy: -107.710915 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -236.333658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.333658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.622377 (E_RNA) where: Base-Base interactions energy: -136.741 where: short stacking energy: -80.470 Base-Backbone interact. energy: -0.157 local terms energy: -99.724826 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -22.650 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: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -246.704738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.704738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.706186 (E_RNA) where: Base-Base interactions energy: -156.914 where: short stacking energy: -77.929 Base-Backbone interact. energy: -0.676 local terms energy: -89.117033 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -22.387 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: 46 Temperature: 1.100000 Total energy: -230.648794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.648794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.939552 (E_RNA) where: Base-Base interactions energy: -134.081 where: short stacking energy: -68.527 Base-Backbone interact. energy: 0.956 local terms energy: -97.815147 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -202.362874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.362874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.794315 (E_RNA) where: Base-Base interactions energy: -128.229 where: short stacking energy: -66.364 Base-Backbone interact. energy: 0.250 local terms energy: -76.815681 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -176.822512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.822512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.084262 (E_RNA) where: Base-Base interactions energy: -100.701 where: short stacking energy: -49.981 Base-Backbone interact. energy: -0.524 local terms energy: -77.859905 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -10.944 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -203.485847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.485847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.411089 (E_RNA) where: Base-Base interactions energy: -117.542 where: short stacking energy: -61.622 Base-Backbone interact. energy: 0.616 local terms energy: -89.484854 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -188.722522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.722522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.775249 (E_RNA) where: Base-Base interactions energy: -127.682 where: short stacking energy: -67.319 Base-Backbone interact. energy: -0.855 local terms energy: -60.238855 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -14.669 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: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -144.747807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.747807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.767143 (E_RNA) where: Base-Base interactions energy: -84.820 where: short stacking energy: -37.257 Base-Backbone interact. energy: 0.424 local terms energy: -60.370441 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -0.664 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: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -287.888471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.888471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.888471 (E_RNA) where: Base-Base interactions energy: -180.285 where: short stacking energy: -112.640 Base-Backbone interact. energy: -0.006 local terms energy: -107.597111 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -31.321 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -274.128556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.128556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.240580 (E_RNA) where: Base-Base interactions energy: -167.935 where: short stacking energy: -102.636 Base-Backbone interact. energy: -0.638 local terms energy: -105.667484 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -29.176 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: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -254.549030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.549030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.549030 (E_RNA) where: Base-Base interactions energy: -160.752 where: short stacking energy: -80.973 Base-Backbone interact. energy: -0.120 local terms energy: -93.677634 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -26.582 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: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -236.607124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.607124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.607124 (E_RNA) where: Base-Base interactions energy: -141.272 where: short stacking energy: -73.897 Base-Backbone interact. energy: -0.130 local terms energy: -95.204834 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -16.359 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: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -244.441773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.441773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.441773 (E_RNA) where: Base-Base interactions energy: -142.883 where: short stacking energy: -80.404 Base-Backbone interact. energy: -0.121 local terms energy: -101.437571 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -203.486287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.486287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.741337 (E_RNA) where: Base-Base interactions energy: -123.663 where: short stacking energy: -63.910 Base-Backbone interact. energy: -1.433 local terms energy: -81.645082 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -194.788460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.788460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.881337 (E_RNA) where: Base-Base interactions energy: -112.171 where: short stacking energy: -66.403 Base-Backbone interact. energy: -0.159 local terms energy: -84.551122 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -10.642 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -185.082450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.082450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.219386 (E_RNA) where: Base-Base interactions energy: -106.166 where: short stacking energy: -47.018 Base-Backbone interact. energy: -0.254 local terms energy: -80.799806 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -188.533123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.533123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.642714 (E_RNA) where: Base-Base interactions energy: -106.268 where: short stacking energy: -48.933 Base-Backbone interact. energy: -0.051 local terms energy: -82.323020 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -12.319 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: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -145.059697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.059697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.741861 (E_RNA) where: Base-Base interactions energy: -78.090 where: short stacking energy: -38.686 Base-Backbone interact. energy: -0.220 local terms energy: -70.431885 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 3.682 (S_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: 48 Temperature: 0.900000 Total energy: -287.021987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.021987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.040987 (E_RNA) where: Base-Base interactions energy: -181.164 where: short stacking energy: -102.956 Base-Backbone interact. energy: -0.698 local terms energy: -105.179749 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -29.848 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: 48 Temperature: 0.950000 Total energy: -272.073209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.073209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.266424 (E_RNA) where: Base-Base interactions energy: -162.134 where: short stacking energy: -93.083 Base-Backbone interact. energy: -0.227 local terms energy: -109.904968 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -28.251 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: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -253.089363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.089363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.201604 (E_RNA) where: Base-Base interactions energy: -163.810 where: short stacking energy: -88.234 Base-Backbone interact. energy: -0.039 local terms energy: -89.353126 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -234.548111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.548111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.567331 (E_RNA) where: Base-Base interactions energy: -136.556 where: short stacking energy: -74.948 Base-Backbone interact. energy: -0.562 local terms energy: -97.449806 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -17.627 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: 48 Temperature: 1.100000 Total energy: -218.507794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.507794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.507794 (E_RNA) where: Base-Base interactions energy: -129.476 where: short stacking energy: -62.710 Base-Backbone interact. energy: 0.065 local terms energy: -89.097218 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -15.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -200.984393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.984393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.065475 (E_RNA) where: Base-Base interactions energy: -121.117 where: short stacking energy: -77.048 Base-Backbone interact. energy: -0.425 local terms energy: -83.523786 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -200.267711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.267711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.615723 (E_RNA) where: Base-Base interactions energy: -128.451 where: short stacking energy: -72.735 Base-Backbone interact. energy: 0.832 local terms energy: -74.996260 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -170.095509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.095509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.468826 (E_RNA) where: Base-Base interactions energy: -104.441 where: short stacking energy: -49.495 Base-Backbone interact. energy: -0.235 local terms energy: -65.793225 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -6.584 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: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -196.062576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.062576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.096223 (E_RNA) where: Base-Base interactions energy: -114.044 where: short stacking energy: -56.424 Base-Backbone interact. energy: 0.045 local terms energy: -82.097744 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -3.343 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -141.231171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.231171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.399899 (E_RNA) where: Base-Base interactions energy: -74.522 where: short stacking energy: -34.776 Base-Backbone interact. energy: -0.387 local terms energy: -68.491482 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -286.352683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.352683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.352683 (E_RNA) where: Base-Base interactions energy: -182.428 where: short stacking energy: -94.274 Base-Backbone interact. energy: -0.026 local terms energy: -103.898846 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -251.191885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.191885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.207271 (E_RNA) where: Base-Base interactions energy: -154.762 where: short stacking energy: -87.929 Base-Backbone interact. energy: -0.266 local terms energy: -96.178647 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -23.127 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -259.960343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.960343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.981300 (E_RNA) where: Base-Base interactions energy: -159.176 where: short stacking energy: -85.063 Base-Backbone interact. energy: -0.122 local terms energy: -100.683127 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -25.443 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: 49 Temperature: 1.050000 Total energy: -237.054995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.054995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.122873 (E_RNA) where: Base-Base interactions energy: -144.139 where: short stacking energy: -87.688 Base-Backbone interact. energy: -0.140 local terms energy: -92.843398 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -228.393697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.393697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.482675 (E_RNA) where: Base-Base interactions energy: -145.319 where: short stacking energy: -70.770 Base-Backbone interact. energy: -0.474 local terms energy: -82.689464 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -210.149228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.149228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.760963 (E_RNA) where: Base-Base interactions energy: -123.823 where: short stacking energy: -69.086 Base-Backbone interact. energy: -0.768 local terms energy: -88.170174 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -208.986373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.986373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.013954 (E_RNA) where: Base-Base interactions energy: -116.687 where: short stacking energy: -65.323 Base-Backbone interact. energy: -0.269 local terms energy: -95.058043 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -210.658189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.658189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.776821 (E_RNA) where: Base-Base interactions energy: -124.646 where: short stacking energy: -56.184 Base-Backbone interact. energy: 0.312 local terms energy: -86.443424 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -15.540 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -164.832282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.832282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.396015 (E_RNA) where: Base-Base interactions energy: -96.542 where: short stacking energy: -48.024 Base-Backbone interact. energy: -1.758 local terms energy: -67.095882 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -183.983215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.983215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.029678 (E_RNA) where: Base-Base interactions energy: -123.238 where: short stacking energy: -66.690 Base-Backbone interact. energy: 3.333 local terms energy: -64.124770 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -8.905 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -11.701 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: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -274.843970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.843970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.034049 (E_RNA) where: Base-Base interactions energy: -166.117 where: short stacking energy: -97.061 Base-Backbone interact. energy: -0.864 local terms energy: -108.052804 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -30.578 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: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -279.126514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.126514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.151452 (E_RNA) where: Base-Base interactions energy: -169.923 where: short stacking energy: -103.070 Base-Backbone interact. energy: -0.053 local terms energy: -109.175705 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -273.588398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.588398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.588398 (E_RNA) where: Base-Base interactions energy: -165.824 where: short stacking energy: -93.721 Base-Backbone interact. energy: -0.099 local terms energy: -107.665804 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -256.503531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.503531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.503531 (E_RNA) where: Base-Base interactions energy: -155.058 where: short stacking energy: -88.895 Base-Backbone interact. energy: -0.006 local terms energy: -101.440171 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -28.104 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: 50 Temperature: 1.100000 Total energy: -234.786780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.786780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.585769 (E_RNA) where: Base-Base interactions energy: -147.730 where: short stacking energy: -65.576 Base-Backbone interact. energy: -0.076 local terms energy: -90.779138 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -193.936111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.936111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.979746 (E_RNA) where: Base-Base interactions energy: -123.053 where: short stacking energy: -60.670 Base-Backbone interact. energy: -0.420 local terms energy: -70.507536 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -235.231602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.231602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.278728 (E_RNA) where: Base-Base interactions energy: -146.742 where: short stacking energy: -85.495 Base-Backbone interact. energy: -1.236 local terms energy: -87.301072 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -23.367 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: 50 Temperature: 1.250000 Total energy: -189.728358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.728358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.588968 (E_RNA) where: Base-Base interactions energy: -111.759 where: short stacking energy: -55.576 Base-Backbone interact. energy: -0.428 local terms energy: -80.401977 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -198.612007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.612007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.627814 (E_RNA) where: Base-Base interactions energy: -112.668 where: short stacking energy: -52.368 Base-Backbone interact. energy: 1.533 local terms energy: -87.492568 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -15.714 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: 50 Temperature: 1.350000 Total energy: -183.413594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.413594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.627827 (E_RNA) where: Base-Base interactions energy: -109.532 where: short stacking energy: -51.404 Base-Backbone interact. energy: 0.048 local terms energy: -74.143367 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -10.155 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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -284.608608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.608608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.630486 (E_RNA) where: Base-Base interactions energy: -168.441 where: short stacking energy: -102.680 Base-Backbone interact. energy: -0.422 local terms energy: -115.768333 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -30.165 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: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -274.616698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.616698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.763549 (E_RNA) where: Base-Base interactions energy: -167.796 where: short stacking energy: -95.463 Base-Backbone interact. energy: -0.021 local terms energy: -106.946531 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -30.022 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: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -250.078520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.078520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.078520 (E_RNA) where: Base-Base interactions energy: -147.090 where: short stacking energy: -81.448 Base-Backbone interact. energy: -0.394 local terms energy: -102.595098 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -24.907 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: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -232.187908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.187908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.187908 (E_RNA) where: Base-Base interactions energy: -144.216 where: short stacking energy: -82.594 Base-Backbone interact. energy: -0.135 local terms energy: -87.837169 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -233.029788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.029788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.392820 (E_RNA) where: Base-Base interactions energy: -141.143 where: short stacking energy: -66.940 Base-Backbone interact. energy: -0.217 local terms energy: -94.032796 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -234.122603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.122603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.144851 (E_RNA) where: Base-Base interactions energy: -144.740 where: short stacking energy: -77.803 Base-Backbone interact. energy: -0.001 local terms energy: -89.404091 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -191.243507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.243507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.336968 (E_RNA) where: Base-Base interactions energy: -106.005 where: short stacking energy: -49.758 Base-Backbone interact. energy: 2.434 local terms energy: -87.766154 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -201.777620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.777620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.963117 (E_RNA) where: Base-Base interactions energy: -114.355 where: short stacking energy: -54.841 Base-Backbone interact. energy: -0.150 local terms energy: -87.457968 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -176.842357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.842357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.012352 (E_RNA) where: Base-Base interactions energy: -101.417 where: short stacking energy: -52.795 Base-Backbone interact. energy: 0.230 local terms energy: -77.826075 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -156.367184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.367184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.367184 (E_RNA) where: Base-Base interactions energy: -90.836 where: short stacking energy: -41.564 Base-Backbone interact. energy: -0.454 local terms energy: -65.077164 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -3.307 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: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -278.753889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.753889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.761723 (E_RNA) where: Base-Base interactions energy: -170.790 where: short stacking energy: -94.595 Base-Backbone interact. energy: -1.471 local terms energy: -106.500425 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -28.476 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: 52 Temperature: 0.950000 Total energy: -270.287124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.287124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.670424 (E_RNA) where: Base-Base interactions energy: -166.942 where: short stacking energy: -98.977 Base-Backbone interact. energy: -0.516 local terms energy: -103.212298 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -256.442932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.442932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.613712 (E_RNA) where: Base-Base interactions energy: -149.705 where: short stacking energy: -86.760 Base-Backbone interact. energy: -0.656 local terms energy: -106.252416 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -243.378466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.378466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.484188 (E_RNA) where: Base-Base interactions energy: -141.137 where: short stacking energy: -83.355 Base-Backbone interact. energy: -0.374 local terms energy: -101.973747 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -24.452 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -235.751301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.751301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.775517 (E_RNA) where: Base-Base interactions energy: -146.989 where: short stacking energy: -80.195 Base-Backbone interact. energy: -0.819 local terms energy: -87.967462 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -202.880968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.880968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.053565 (E_RNA) where: Base-Base interactions energy: -127.264 where: short stacking energy: -58.536 Base-Backbone interact. energy: -0.369 local terms energy: -76.420281 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -209.296304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.296304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.366197 (E_RNA) where: Base-Base interactions energy: -120.335 where: short stacking energy: -63.867 Base-Backbone interact. energy: -0.546 local terms energy: -88.486114 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -16.342 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: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -193.257405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.257405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.629870 (E_RNA) where: Base-Base interactions energy: -107.620 where: short stacking energy: -58.285 Base-Backbone interact. energy: -0.842 local terms energy: -85.167265 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -181.726936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.726936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.735329 (E_RNA) where: Base-Base interactions energy: -102.516 where: short stacking energy: -58.167 Base-Backbone interact. energy: -0.967 local terms energy: -81.251923 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -181.527888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.527888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.536339 (E_RNA) where: Base-Base interactions energy: -110.025 where: short stacking energy: -53.034 Base-Backbone interact. energy: -0.192 local terms energy: -71.319698 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -10.404 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -274.779703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.779703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.779703 (E_RNA) where: Base-Base interactions energy: -174.163 where: short stacking energy: -88.746 Base-Backbone interact. energy: -0.055 local terms energy: -100.562283 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: -0.000 (S_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: 53 Temperature: 0.950000 Total energy: -273.560305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.560305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.560305 (E_RNA) where: Base-Base interactions energy: -163.889 where: short stacking energy: -94.330 Base-Backbone interact. energy: -0.089 local terms energy: -109.582077 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -243.494547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.494547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.605158 (E_RNA) where: Base-Base interactions energy: -137.951 where: short stacking energy: -83.348 Base-Backbone interact. energy: -1.491 local terms energy: -106.163604 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -262.072391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.072391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.121034 (E_RNA) where: Base-Base interactions energy: -162.709 where: short stacking energy: -97.337 Base-Backbone interact. energy: -0.073 local terms energy: -99.339036 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -226.737224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.737224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.890824 (E_RNA) where: Base-Base interactions energy: -144.889 where: short stacking energy: -67.521 Base-Backbone interact. energy: -0.597 local terms energy: -81.404900 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -227.976623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.976623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.006351 (E_RNA) where: Base-Base interactions energy: -141.300 where: short stacking energy: -83.155 Base-Backbone interact. energy: -0.132 local terms energy: -86.574114 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -19.060 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: 53 Temperature: 1.200000 Total energy: -204.648667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.648667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.147932 (E_RNA) where: Base-Base interactions energy: -124.515 where: short stacking energy: -65.353 Base-Backbone interact. energy: -0.317 local terms energy: -82.315544 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -188.015710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.015710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.828079 (E_RNA) where: Base-Base interactions energy: -109.848 where: short stacking energy: -59.144 Base-Backbone interact. energy: -0.171 local terms energy: -80.809581 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -12.604 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -171.695350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.695350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.754833 (E_RNA) where: Base-Base interactions energy: -97.771 where: short stacking energy: -50.012 Base-Backbone interact. energy: -0.883 local terms energy: -75.100944 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 2.059 (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: 53 Temperature: 1.350000 Total energy: -188.670997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.670997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.670997 (E_RNA) where: Base-Base interactions energy: -124.493 where: short stacking energy: -54.964 Base-Backbone interact. energy: -0.650 local terms energy: -63.527697 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -2.008 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: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -276.207593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.207593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.239446 (E_RNA) where: Base-Base interactions energy: -177.847 where: short stacking energy: -98.179 Base-Backbone interact. energy: 0.984 local terms energy: -99.377211 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -27.252 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: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -274.230083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.230083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.377465 (E_RNA) where: Base-Base interactions energy: -171.889 where: short stacking energy: -98.620 Base-Backbone interact. energy: -0.007 local terms energy: -102.481602 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -30.991 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -235.849459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.849459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.034776 (E_RNA) where: Base-Base interactions energy: -150.886 where: short stacking energy: -86.905 Base-Backbone interact. energy: 1.169 local terms energy: -89.317677 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -246.751289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.751289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.751289 (E_RNA) where: Base-Base interactions energy: -150.508 where: short stacking energy: -84.615 Base-Backbone interact. energy: -0.208 local terms energy: -96.035137 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -27.868 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: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -234.750842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.750842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.789639 (E_RNA) where: Base-Base interactions energy: -140.635 where: short stacking energy: -80.722 Base-Backbone interact. energy: -0.145 local terms energy: -94.009505 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -23.505 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: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -211.782335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.782335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.451730 (E_RNA) where: Base-Base interactions energy: -126.291 where: short stacking energy: -75.703 Base-Backbone interact. energy: -0.530 local terms energy: -86.630527 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -204.380482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.380482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.170303 (E_RNA) where: Base-Base interactions energy: -125.666 where: short stacking energy: -70.000 Base-Backbone interact. energy: -0.002 local terms energy: -85.502117 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -190.415662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.415662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.769730 (E_RNA) where: Base-Base interactions energy: -118.032 where: short stacking energy: -56.279 Base-Backbone interact. energy: -0.090 local terms energy: -72.647504 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -9.111 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -193.886129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.886129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.905480 (E_RNA) where: Base-Base interactions energy: -116.030 where: short stacking energy: -57.403 Base-Backbone interact. energy: 2.121 local terms energy: -79.996245 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -14.420 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: 54 Temperature: 1.350000 Total energy: -162.999834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.999834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.915189 (E_RNA) where: Base-Base interactions energy: -105.530 where: short stacking energy: -49.608 Base-Backbone interact. energy: -0.112 local terms energy: -60.273026 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -3.472 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -286.482074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.482074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.482074 (E_RNA) where: Base-Base interactions energy: -178.248 where: short stacking energy: -93.376 Base-Backbone interact. energy: -0.005 local terms energy: -108.229933 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -30.472 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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -281.607462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.607462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.644946 (E_RNA) where: Base-Base interactions energy: -171.156 where: short stacking energy: -90.304 Base-Backbone interact. energy: -0.001 local terms energy: -110.487778 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -239.365335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.365335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.292943 (E_RNA) where: Base-Base interactions energy: -142.901 where: short stacking energy: -82.470 Base-Backbone interact. energy: -0.551 local terms energy: -98.841002 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 2.928 (S_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: 55 Temperature: 1.050000 Total energy: -250.758936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.758936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.987057 (E_RNA) where: Base-Base interactions energy: -159.861 where: short stacking energy: -87.925 Base-Backbone interact. energy: -0.003 local terms energy: -91.122469 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -26.376 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: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -213.721113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.721113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.220546 (E_RNA) where: Base-Base interactions energy: -130.902 where: short stacking energy: -72.500 Base-Backbone interact. energy: -0.362 local terms energy: -84.956633 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -211.737976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.737976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.987732 (E_RNA) where: Base-Base interactions energy: -126.015 where: short stacking energy: -68.678 Base-Backbone interact. energy: -0.143 local terms energy: -88.829189 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -204.636662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.636662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.631125 (E_RNA) where: Base-Base interactions energy: -120.943 where: short stacking energy: -67.758 Base-Backbone interact. energy: -0.218 local terms energy: -86.470396 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -195.786730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.786730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.084581 (E_RNA) where: Base-Base interactions energy: -112.481 where: short stacking energy: -57.074 Base-Backbone interact. energy: -0.182 local terms energy: -83.421396 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -12.975 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -194.103550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.103550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.103550 (E_RNA) where: Base-Base interactions energy: -112.258 where: short stacking energy: -53.844 Base-Backbone interact. energy: -0.030 local terms energy: -81.815014 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -177.338583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.338583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.523631 (E_RNA) where: Base-Base interactions energy: -101.268 where: short stacking energy: -50.391 Base-Backbone interact. energy: -0.201 local terms energy: -76.055086 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -6.957 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: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -286.541536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.541536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.546742 (E_RNA) where: Base-Base interactions energy: -180.287 where: short stacking energy: -92.386 Base-Backbone interact. energy: 0.622 local terms energy: -106.881911 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -266.362895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.362895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.402408 (E_RNA) where: Base-Base interactions energy: -170.040 where: short stacking energy: -88.228 Base-Backbone interact. energy: -0.511 local terms energy: -95.850596 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -22.188 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: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -259.290894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.290894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.358073 (E_RNA) where: Base-Base interactions energy: -159.304 where: short stacking energy: -72.426 Base-Backbone interact. energy: -0.511 local terms energy: -99.543806 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -25.219 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: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -230.775427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.775427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.694087 (E_RNA) where: Base-Base interactions energy: -133.492 where: short stacking energy: -73.110 Base-Backbone interact. energy: -0.344 local terms energy: -100.857744 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -206.383470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.383470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.481396 (E_RNA) where: Base-Base interactions energy: -131.650 where: short stacking energy: -69.212 Base-Backbone interact. energy: 0.378 local terms energy: -75.209868 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -15.009 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: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -211.695509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.695509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.346457 (E_RNA) where: Base-Base interactions energy: -130.389 where: short stacking energy: -64.041 Base-Backbone interact. energy: -0.152 local terms energy: -84.805885 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -211.604387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.604387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.689836 (E_RNA) where: Base-Base interactions energy: -118.651 where: short stacking energy: -55.957 Base-Backbone interact. energy: -0.875 local terms energy: -92.164762 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -14.915 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -197.986150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.986150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.377154 (E_RNA) where: Base-Base interactions energy: -118.135 where: short stacking energy: -63.136 Base-Backbone interact. energy: 0.345 local terms energy: -83.586456 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -188.152063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.152063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.224340 (E_RNA) where: Base-Base interactions energy: -119.855 where: short stacking energy: -62.150 Base-Backbone interact. energy: -0.151 local terms energy: -68.218232 where: bonds (distance) C4'-P energy: -7.645 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -13.819 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: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -182.888710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.888710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.935098 (E_RNA) where: Base-Base interactions energy: -106.106 where: short stacking energy: -52.351 Base-Backbone interact. energy: -0.415 local terms energy: -76.414165 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -2.350 tors. eta vs tors. theta energy: -15.965 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: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -292.591693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.591693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.636375 (E_RNA) where: Base-Base interactions energy: -178.161 where: short stacking energy: -103.727 Base-Backbone interact. energy: -0.003 local terms energy: -114.472967 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -30.091 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: 57 Temperature: 0.950000 Total energy: -259.443497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.443497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.471580 (E_RNA) where: Base-Base interactions energy: -151.420 where: short stacking energy: -87.652 Base-Backbone interact. energy: -0.053 local terms energy: -107.998575 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -24.493 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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -272.478898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.478898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.512601 (E_RNA) where: Base-Base interactions energy: -168.923 where: short stacking energy: -100.845 Base-Backbone interact. energy: -0.087 local terms energy: -103.503175 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -27.675 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -230.274907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.274907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.634465 (E_RNA) where: Base-Base interactions energy: -132.110 where: short stacking energy: -75.697 Base-Backbone interact. energy: -0.166 local terms energy: -100.358181 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -209.404514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.404514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.489087 (E_RNA) where: Base-Base interactions energy: -126.245 where: short stacking energy: -63.699 Base-Backbone interact. energy: -0.244 local terms energy: -85.999825 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -219.110169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.110169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.499697 (E_RNA) where: Base-Base interactions energy: -134.205 where: short stacking energy: -64.952 Base-Backbone interact. energy: -0.797 local terms energy: -87.497640 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -17.778 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -206.471545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.471545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.551885 (E_RNA) where: Base-Base interactions energy: -119.773 where: short stacking energy: -54.627 Base-Backbone interact. energy: -0.447 local terms energy: -86.332481 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -9.944 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: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -180.394253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.394253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.405979 (E_RNA) where: Base-Base interactions energy: -98.852 where: short stacking energy: -35.590 Base-Backbone interact. energy: -0.171 local terms energy: -81.382909 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -1.413 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: 57 Temperature: 1.300000 Total energy: -182.751839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.751839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.899745 (E_RNA) where: Base-Base interactions energy: -99.416 where: short stacking energy: -49.096 Base-Backbone interact. energy: -0.257 local terms energy: -83.226357 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -6.905 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: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -187.687243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.687243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.741863 (E_RNA) where: Base-Base interactions energy: -108.558 where: short stacking energy: -57.742 Base-Backbone interact. energy: -0.047 local terms energy: -79.136963 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -15.681 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -293.088904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.088904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.088904 (E_RNA) where: Base-Base interactions energy: -182.585 where: short stacking energy: -102.500 Base-Backbone interact. energy: -0.080 local terms energy: -110.423726 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -31.559 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: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -276.716813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.716813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.742394 (E_RNA) where: Base-Base interactions energy: -168.465 where: short stacking energy: -88.868 Base-Backbone interact. energy: -0.119 local terms energy: -108.158503 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -25.467 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: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -284.840223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.840223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.840223 (E_RNA) where: Base-Base interactions energy: -171.024 where: short stacking energy: -103.300 Base-Backbone interact. energy: -0.336 local terms energy: -113.480771 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -226.727322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.727322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.619502 (E_RNA) where: Base-Base interactions energy: -139.040 where: short stacking energy: -83.943 Base-Backbone interact. energy: -0.159 local terms energy: -90.420184 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -206.388514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.388514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.483184 (E_RNA) where: Base-Base interactions energy: -127.104 where: short stacking energy: -69.752 Base-Backbone interact. energy: -0.351 local terms energy: -82.028235 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -213.413471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.413471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.939169 (E_RNA) where: Base-Base interactions energy: -133.525 where: short stacking energy: -71.252 Base-Backbone interact. energy: -0.108 local terms energy: -82.307041 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -211.635981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.635981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.867475 (E_RNA) where: Base-Base interactions energy: -119.664 where: short stacking energy: -66.269 Base-Backbone interact. energy: -0.475 local terms energy: -91.728207 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -198.765168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.765168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.925108 (E_RNA) where: Base-Base interactions energy: -134.191 where: short stacking energy: -78.085 Base-Backbone interact. energy: -0.146 local terms energy: -64.588363 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -13.719 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: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -196.436753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.436753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.522794 (E_RNA) where: Base-Base interactions energy: -125.984 where: short stacking energy: -66.794 Base-Backbone interact. energy: -0.469 local terms energy: -70.069078 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -10.933 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -174.166380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.166380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.595663 (E_RNA) where: Base-Base interactions energy: -111.145 where: short stacking energy: -59.942 Base-Backbone interact. energy: -0.564 local terms energy: -64.886487 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -285.395534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.395534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.395534 (E_RNA) where: Base-Base interactions energy: -176.684 where: short stacking energy: -98.712 Base-Backbone interact. energy: -0.020 local terms energy: -108.690607 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -30.416 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: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -270.957690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.957690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.970641 (E_RNA) where: Base-Base interactions energy: -170.762 where: short stacking energy: -103.989 Base-Backbone interact. energy: -0.249 local terms energy: -99.959669 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -27.941 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: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -242.030472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.030472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.119875 (E_RNA) where: Base-Base interactions energy: -151.947 where: short stacking energy: -84.197 Base-Backbone interact. energy: -0.109 local terms energy: -90.063909 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -20.840 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: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -235.327112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.327112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.291453 (E_RNA) where: Base-Base interactions energy: -144.593 where: short stacking energy: -77.463 Base-Backbone interact. energy: 0.566 local terms energy: -93.264868 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -205.996925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.996925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.116177 (E_RNA) where: Base-Base interactions energy: -127.534 where: short stacking energy: -74.550 Base-Backbone interact. energy: 0.861 local terms energy: -81.443497 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -205.851503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.851503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.941385 (E_RNA) where: Base-Base interactions energy: -121.526 where: short stacking energy: -58.807 Base-Backbone interact. energy: -0.251 local terms energy: -84.164343 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -14.124 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: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -210.665404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.665404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.665404 (E_RNA) where: Base-Base interactions energy: -126.795 where: short stacking energy: -62.530 Base-Backbone interact. energy: -0.529 local terms energy: -83.341832 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -16.023 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -191.341248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.341248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.139933 (E_RNA) where: Base-Base interactions energy: -117.422 where: short stacking energy: -54.527 Base-Backbone interact. energy: -0.291 local terms energy: -74.426229 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -179.526580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.526580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.542988 (E_RNA) where: Base-Base interactions energy: -110.985 where: short stacking energy: -44.602 Base-Backbone interact. energy: -0.368 local terms energy: -68.190221 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -8.391 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: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -180.771168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.771168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.055682 (E_RNA) where: Base-Base interactions energy: -117.416 where: short stacking energy: -46.084 Base-Backbone interact. energy: -0.950 local terms energy: -65.689644 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -290.676118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.676118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.676118 (E_RNA) where: Base-Base interactions energy: -174.005 where: short stacking energy: -103.152 Base-Backbone interact. energy: -0.001 local terms energy: -116.670102 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -31.175 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: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -256.657995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.657995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.675063 (E_RNA) where: Base-Base interactions energy: -152.740 where: short stacking energy: -90.678 Base-Backbone interact. energy: -0.195 local terms energy: -103.739845 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -259.881045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.881045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.891767 (E_RNA) where: Base-Base interactions energy: -157.352 where: short stacking energy: -91.545 Base-Backbone interact. energy: -0.078 local terms energy: -102.462574 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -229.021581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.021581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.953205 (E_RNA) where: Base-Base interactions energy: -138.013 where: short stacking energy: -74.527 Base-Backbone interact. energy: -0.574 local terms energy: -93.365705 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -223.573769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.573769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.135983 (E_RNA) where: Base-Base interactions energy: -133.176 where: short stacking energy: -64.137 Base-Backbone interact. energy: 1.428 local terms energy: -92.387912 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -14.985 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: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -198.932934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.932934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.925795 (E_RNA) where: Base-Base interactions energy: -122.418 where: short stacking energy: -66.579 Base-Backbone interact. energy: -0.320 local terms energy: -78.188177 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -206.210398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.210398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.345075 (E_RNA) where: Base-Base interactions energy: -131.101 where: short stacking energy: -68.348 Base-Backbone interact. energy: -0.203 local terms energy: -75.041241 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -202.818720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.818720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.911884 (E_RNA) where: Base-Base interactions energy: -127.273 where: short stacking energy: -63.553 Base-Backbone interact. energy: 0.769 local terms energy: -76.407682 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -14.380 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: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -183.254843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.254843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.437416 (E_RNA) where: Base-Base interactions energy: -108.355 where: short stacking energy: -44.555 Base-Backbone interact. energy: 0.358 local terms energy: -75.440690 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -10.318 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: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -153.011628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.011628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.368584 (E_RNA) where: Base-Base interactions energy: -95.473 where: short stacking energy: -48.244 Base-Backbone interact. energy: -0.427 local terms energy: -60.468966 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 3.357 (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: 61 Temperature: 0.900000 Total energy: -291.175141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.175141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.179416 (E_RNA) where: Base-Base interactions energy: -178.215 where: short stacking energy: -113.160 Base-Backbone interact. energy: -0.239 local terms energy: -112.724648 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -273.319398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.319398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.319398 (E_RNA) where: Base-Base interactions energy: -160.271 where: short stacking energy: -92.138 Base-Backbone interact. energy: -0.001 local terms energy: -113.047536 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -257.270641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.270641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.290042 (E_RNA) where: Base-Base interactions energy: -157.108 where: short stacking energy: -94.781 Base-Backbone interact. energy: -0.146 local terms energy: -100.035633 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -25.660 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: 61 Temperature: 1.050000 Total energy: -239.904173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.904173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.913343 (E_RNA) where: Base-Base interactions energy: -139.881 where: short stacking energy: -79.454 Base-Backbone interact. energy: -0.272 local terms energy: -99.760602 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -23.957 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: 61 Temperature: 1.100000 Total energy: -211.675484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.675484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.273652 (E_RNA) where: Base-Base interactions energy: -119.829 where: short stacking energy: -69.522 Base-Backbone interact. energy: -0.095 local terms energy: -94.349197 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -214.030707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.030707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.589865 (E_RNA) where: Base-Base interactions energy: -129.665 where: short stacking energy: -67.121 Base-Backbone interact. energy: -0.100 local terms energy: -86.825637 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -211.428524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.428524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.458005 (E_RNA) where: Base-Base interactions energy: -120.625 where: short stacking energy: -66.465 Base-Backbone interact. energy: -0.194 local terms energy: -90.639270 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -201.629337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.629337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.029476 (E_RNA) where: Base-Base interactions energy: -116.056 where: short stacking energy: -57.982 Base-Backbone interact. energy: -0.117 local terms energy: -85.856178 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -180.084750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.084750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.364382 (E_RNA) where: Base-Base interactions energy: -106.118 where: short stacking energy: -49.834 Base-Backbone interact. energy: -0.611 local terms energy: -73.635633 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -9.104 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -159.697080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.697080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.697080 (E_RNA) where: Base-Base interactions energy: -82.809 where: short stacking energy: -38.511 Base-Backbone interact. energy: -0.638 local terms energy: -76.250264 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.000 (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: 62 Temperature: 0.900000 Total energy: -266.023155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.023155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.087202 (E_RNA) where: Base-Base interactions energy: -157.774 where: short stacking energy: -92.168 Base-Backbone interact. energy: -0.248 local terms energy: -108.065420 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -283.050286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.050286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.372866 (E_RNA) where: Base-Base interactions energy: -171.850 where: short stacking energy: -108.662 Base-Backbone interact. energy: 0.029 local terms energy: -111.551906 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -245.742864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.742864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.757948 (E_RNA) where: Base-Base interactions energy: -144.421 where: short stacking energy: -77.194 Base-Backbone interact. energy: -0.098 local terms energy: -101.238064 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -257.755920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.755920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.758743 (E_RNA) where: Base-Base interactions energy: -158.106 where: short stacking energy: -95.357 Base-Backbone interact. energy: -0.021 local terms energy: -99.632071 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -224.084935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.084935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.048957 (E_RNA) where: Base-Base interactions energy: -125.201 where: short stacking energy: -73.179 Base-Backbone interact. energy: -0.166 local terms energy: -101.681239 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -216.296453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.296453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.294755 (E_RNA) where: Base-Base interactions energy: -126.337 where: short stacking energy: -62.204 Base-Backbone interact. energy: -0.154 local terms energy: -93.804169 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -14.960 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -220.648627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.648627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.717962 (E_RNA) where: Base-Base interactions energy: -139.169 where: short stacking energy: -80.890 Base-Backbone interact. energy: -0.047 local terms energy: -81.501039 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -211.303701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.303701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.470635 (E_RNA) where: Base-Base interactions energy: -128.062 where: short stacking energy: -64.395 Base-Backbone interact. energy: -0.265 local terms energy: -83.143505 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -179.965270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.965270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.151201 (E_RNA) where: Base-Base interactions energy: -112.535 where: short stacking energy: -58.047 Base-Backbone interact. energy: 0.960 local terms energy: -68.577085 where: bonds (distance) C4'-P energy: -4.652 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -166.017457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.017457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.017457 (E_RNA) where: Base-Base interactions energy: -101.464 where: short stacking energy: -46.392 Base-Backbone interact. energy: -0.244 local terms energy: -64.309113 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -3.126 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: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -279.503256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.503256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.513959 (E_RNA) where: Base-Base interactions energy: -171.697 where: short stacking energy: -94.510 Base-Backbone interact. energy: -0.170 local terms energy: -107.647093 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -26.418 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: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -264.071963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.071963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.133429 (E_RNA) where: Base-Base interactions energy: -158.304 where: short stacking energy: -93.950 Base-Backbone interact. energy: -0.071 local terms energy: -105.758130 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -25.745 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: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -270.811091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.811091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.811091 (E_RNA) where: Base-Base interactions energy: -164.529 where: short stacking energy: -97.155 Base-Backbone interact. energy: -0.009 local terms energy: -106.273529 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -26.051 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: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -249.887527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.887527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.912174 (E_RNA) where: Base-Base interactions energy: -154.356 where: short stacking energy: -85.925 Base-Backbone interact. energy: -0.063 local terms energy: -95.493145 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -20.300 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: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -217.358994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.358994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.281947 (E_RNA) where: Base-Base interactions energy: -129.175 where: short stacking energy: -75.744 Base-Backbone interact. energy: -0.010 local terms energy: -91.096174 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -209.123992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.123992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.125942 (E_RNA) where: Base-Base interactions energy: -127.989 where: short stacking energy: -64.006 Base-Backbone interact. energy: 0.546 local terms energy: -81.682166 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -12.567 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: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -202.465192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.465192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.015035 (E_RNA) where: Base-Base interactions energy: -120.883 where: short stacking energy: -64.109 Base-Backbone interact. energy: -0.571 local terms energy: -83.560759 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -182.475374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.475374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.530438 (E_RNA) where: Base-Base interactions energy: -107.743 where: short stacking energy: -52.162 Base-Backbone interact. energy: -0.410 local terms energy: -74.376809 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -173.086163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.086163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.086163 (E_RNA) where: Base-Base interactions energy: -102.727 where: short stacking energy: -49.534 Base-Backbone interact. energy: -0.215 local terms energy: -70.144014 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (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: 63 Temperature: 1.350000 Total energy: -174.492650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.492650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.582696 (E_RNA) where: Base-Base interactions energy: -101.407 where: short stacking energy: -46.364 Base-Backbone interact. energy: -0.416 local terms energy: -72.759912 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -280.810481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.810481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.810481 (E_RNA) where: Base-Base interactions energy: -168.621 where: short stacking energy: -100.830 Base-Backbone interact. energy: -0.086 local terms energy: -112.103319 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -28.064 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: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -274.175606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.175606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.180238 (E_RNA) where: Base-Base interactions energy: -168.021 where: short stacking energy: -92.317 Base-Backbone interact. energy: -0.002 local terms energy: -106.157122 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -28.967 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: 64 Temperature: 1.000000 Total energy: -250.684320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.684320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.693785 (E_RNA) where: Base-Base interactions energy: -149.597 where: short stacking energy: -80.956 Base-Backbone interact. energy: -0.520 local terms energy: -100.576845 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -21.620 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: 64 Temperature: 1.050000 Total energy: -254.101013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.101013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.101013 (E_RNA) where: Base-Base interactions energy: -152.854 where: short stacking energy: -83.733 Base-Backbone interact. energy: -0.486 local terms energy: -100.760624 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -28.571 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: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -211.288271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.288271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.840401 (E_RNA) where: Base-Base interactions energy: -124.134 where: short stacking energy: -65.594 Base-Backbone interact. energy: -0.232 local terms energy: -88.474406 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -212.579466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.579466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.832708 (E_RNA) where: Base-Base interactions energy: -126.548 where: short stacking energy: -58.362 Base-Backbone interact. energy: -0.517 local terms energy: -85.767833 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -13.829 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: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -187.692714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.692714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.812343 (E_RNA) where: Base-Base interactions energy: -109.231 where: short stacking energy: -60.231 Base-Backbone interact. energy: -0.185 local terms energy: -81.396791 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -195.984583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.984583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.005846 (E_RNA) where: Base-Base interactions energy: -123.692 where: short stacking energy: -58.721 Base-Backbone interact. energy: -0.242 local terms energy: -72.072128 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -12.434 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: 64 Temperature: 1.300000 Total energy: -167.090141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.090141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.552619 (E_RNA) where: Base-Base interactions energy: -91.973 where: short stacking energy: -47.949 Base-Backbone interact. energy: 0.095 local terms energy: -75.674470 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -4.914 tors. eta vs tors. theta energy: -10.221 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -183.470345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.470345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.657734 (E_RNA) where: Base-Base interactions energy: -108.693 where: short stacking energy: -53.198 Base-Backbone interact. energy: -0.852 local terms energy: -74.112725 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -10.976 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -301.094875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.094875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.164716 (E_RNA) where: Base-Base interactions energy: -185.748 where: short stacking energy: -110.764 Base-Backbone interact. energy: -0.011 local terms energy: -115.405343 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -261.605790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.605790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.655320 (E_RNA) where: Base-Base interactions energy: -163.724 where: short stacking energy: -95.388 Base-Backbone interact. energy: -0.049 local terms energy: -97.882442 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -25.447 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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -222.588238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.588238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.624150 (E_RNA) where: Base-Base interactions energy: -125.644 where: short stacking energy: -69.834 Base-Backbone interact. energy: 0.117 local terms energy: -97.098035 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -19.558 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -224.929109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.929109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.939089 (E_RNA) where: Base-Base interactions energy: -132.842 where: short stacking energy: -68.583 Base-Backbone interact. energy: -0.071 local terms energy: -95.025544 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -19.465 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -237.190287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.190287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.190287 (E_RNA) where: Base-Base interactions energy: -152.618 where: short stacking energy: -85.436 Base-Backbone interact. energy: 0.529 local terms energy: -85.101977 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -11.736 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: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -225.128024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.128024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.580070 (E_RNA) where: Base-Base interactions energy: -141.088 where: short stacking energy: -73.375 Base-Backbone interact. energy: -0.214 local terms energy: -86.277899 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -210.590099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.590099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.801552 (E_RNA) where: Base-Base interactions energy: -127.094 where: short stacking energy: -69.933 Base-Backbone interact. energy: 1.275 local terms energy: -84.982853 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -215.875559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.875559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.915766 (E_RNA) where: Base-Base interactions energy: -132.478 where: short stacking energy: -68.682 Base-Backbone interact. energy: -0.340 local terms energy: -83.097350 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -167.518231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.518231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.518231 (E_RNA) where: Base-Base interactions energy: -100.641 where: short stacking energy: -48.250 Base-Backbone interact. energy: 0.614 local terms energy: -67.490845 where: bonds (distance) C4'-P energy: -7.860 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -9.963 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: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -175.509718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.509718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.524840 (E_RNA) where: Base-Base interactions energy: -110.746 where: short stacking energy: -53.353 Base-Backbone interact. energy: 0.608 local terms energy: -65.387234 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -4.641 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: 66 Temperature: 0.900000 Total energy: -279.692719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.692719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.699799 (E_RNA) where: Base-Base interactions energy: -165.731 where: short stacking energy: -91.038 Base-Backbone interact. energy: -0.012 local terms energy: -113.956542 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -265.656634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.656634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.896593 (E_RNA) where: Base-Base interactions energy: -164.748 where: short stacking energy: -92.667 Base-Backbone interact. energy: -0.022 local terms energy: -101.127379 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -252.741053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.741053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.826624 (E_RNA) where: Base-Base interactions energy: -152.643 where: short stacking energy: -84.021 Base-Backbone interact. energy: -0.174 local terms energy: -103.009748 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -248.107492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.107492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.116385 (E_RNA) where: Base-Base interactions energy: -148.860 where: short stacking energy: -84.207 Base-Backbone interact. energy: -0.889 local terms energy: -98.367569 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -250.031127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.031127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.227410 (E_RNA) where: Base-Base interactions energy: -151.064 where: short stacking energy: -92.903 Base-Backbone interact. energy: -0.742 local terms energy: -98.421407 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -212.195612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.195612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.229428 (E_RNA) where: Base-Base interactions energy: -132.606 where: short stacking energy: -79.423 Base-Backbone interact. energy: -0.008 local terms energy: -82.615068 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 3.034 (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: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -201.506437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.506437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.573823 (E_RNA) where: Base-Base interactions energy: -125.176 where: short stacking energy: -60.612 Base-Backbone interact. energy: -0.245 local terms energy: -76.152580 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -10.230 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -188.449803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.449803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.469115 (E_RNA) where: Base-Base interactions energy: -111.751 where: short stacking energy: -59.081 Base-Backbone interact. energy: -0.217 local terms energy: -76.500915 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -12.166 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: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -187.935036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.935036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.163042 (E_RNA) where: Base-Base interactions energy: -114.149 where: short stacking energy: -53.693 Base-Backbone interact. energy: -0.183 local terms energy: -73.830960 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -12.743 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -177.991175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.991175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.078403 (E_RNA) where: Base-Base interactions energy: -117.605 where: short stacking energy: -57.077 Base-Backbone interact. energy: -0.020 local terms energy: -60.452440 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -12.026 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -288.396587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.396587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.396587 (E_RNA) where: Base-Base interactions energy: -177.919 where: short stacking energy: -111.067 Base-Backbone interact. energy: -0.052 local terms energy: -110.425813 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: -0.000 (S_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: 67 Temperature: 0.950000 Total energy: -253.604594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.604594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.779734 (E_RNA) where: Base-Base interactions energy: -153.747 where: short stacking energy: -92.634 Base-Backbone interact. energy: -0.324 local terms energy: -102.708941 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 3.175 (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: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -246.516793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.516793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.603851 (E_RNA) where: Base-Base interactions energy: -150.928 where: short stacking energy: -86.553 Base-Backbone interact. energy: 0.249 local terms energy: -95.924375 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -23.766 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: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -232.965432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.965432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.092416 (E_RNA) where: Base-Base interactions energy: -147.537 where: short stacking energy: -82.018 Base-Backbone interact. energy: -0.141 local terms energy: -85.414724 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -19.760 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -239.332205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.332205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.413247 (E_RNA) where: Base-Base interactions energy: -142.398 where: short stacking energy: -72.630 Base-Backbone interact. energy: -1.029 local terms energy: -95.985995 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -18.553 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -219.957582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.957582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.957582 (E_RNA) where: Base-Base interactions energy: -134.402 where: short stacking energy: -71.562 Base-Backbone interact. energy: -0.450 local terms energy: -85.105803 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -203.203531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.203531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.879555 (E_RNA) where: Base-Base interactions energy: -125.642 where: short stacking energy: -62.468 Base-Backbone interact. energy: -0.247 local terms energy: -79.989567 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -212.009172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.009172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.460634 (E_RNA) where: Base-Base interactions energy: -121.429 where: short stacking energy: -60.088 Base-Backbone interact. energy: 0.408 local terms energy: -92.439760 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -171.392690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.392690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.272979 (E_RNA) where: Base-Base interactions energy: -99.686 where: short stacking energy: -49.315 Base-Backbone interact. energy: -0.263 local terms energy: -75.323794 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -179.350141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.350141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.403986 (E_RNA) where: Base-Base interactions energy: -105.414 where: short stacking energy: -51.563 Base-Backbone interact. energy: -0.872 local terms energy: -73.118625 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -12.690 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: 68 Temperature: 0.900000 Total energy: -274.781298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.781298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.792345 (E_RNA) where: Base-Base interactions energy: -170.622 where: short stacking energy: -104.066 Base-Backbone interact. energy: -0.101 local terms energy: -104.069746 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -30.107 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: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -232.028344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.028344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.495427 (E_RNA) where: Base-Base interactions energy: -146.043 where: short stacking energy: -82.125 Base-Backbone interact. energy: -0.240 local terms energy: -89.211858 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -251.418721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.418721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.431504 (E_RNA) where: Base-Base interactions energy: -149.880 where: short stacking energy: -79.173 Base-Backbone interact. energy: -0.126 local terms energy: -101.425397 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -241.155020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.155020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.405738 (E_RNA) where: Base-Base interactions energy: -142.871 where: short stacking energy: -74.523 Base-Backbone interact. energy: -0.482 local terms energy: -98.052337 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -221.863641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.863641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.939643 (E_RNA) where: Base-Base interactions energy: -140.021 where: short stacking energy: -68.264 Base-Backbone interact. energy: 0.139 local terms energy: -82.057941 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -216.630721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.630721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.857808 (E_RNA) where: Base-Base interactions energy: -137.565 where: short stacking energy: -74.923 Base-Backbone interact. energy: -0.033 local terms energy: -79.259892 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -191.427456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.427456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.396437 (E_RNA) where: Base-Base interactions energy: -117.414 where: short stacking energy: -56.338 Base-Backbone interact. energy: 0.493 local terms energy: -76.474974 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -13.181 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -205.790110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.790110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.827234 (E_RNA) where: Base-Base interactions energy: -127.865 where: short stacking energy: -71.659 Base-Backbone interact. energy: 1.433 local terms energy: -82.395472 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -14.681 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -165.629244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.629244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.736259 (E_RNA) where: Base-Base interactions energy: -105.774 where: short stacking energy: -56.300 Base-Backbone interact. energy: -0.189 local terms energy: -59.773301 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -3.995 tors. eta vs tors. theta energy: -10.403 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: 68 Temperature: 1.350000 Total energy: -169.711031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.711031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.817586 (E_RNA) where: Base-Base interactions energy: -105.163 where: short stacking energy: -55.226 Base-Backbone interact. energy: -0.217 local terms energy: -64.437882 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -11.140 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -279.428551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.428551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.619777 (E_RNA) where: Base-Base interactions energy: -164.143 where: short stacking energy: -101.444 Base-Backbone interact. energy: -0.113 local terms energy: -115.364096 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -276.153231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.153231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.247838 (E_RNA) where: Base-Base interactions energy: -173.189 where: short stacking energy: -93.464 Base-Backbone interact. energy: -0.004 local terms energy: -103.054450 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -30.475 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: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -228.213571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.213571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.972455 (E_RNA) where: Base-Base interactions energy: -143.758 where: short stacking energy: -73.530 Base-Backbone interact. energy: 0.418 local terms energy: -87.632493 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -15.855 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -247.649944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.649944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.695377 (E_RNA) where: Base-Base interactions energy: -142.430 where: short stacking energy: -88.137 Base-Backbone interact. energy: -0.128 local terms energy: -105.136725 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -27.588 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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -223.985930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.985930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.002640 (E_RNA) where: Base-Base interactions energy: -136.263 where: short stacking energy: -66.201 Base-Backbone interact. energy: -0.492 local terms energy: -87.246931 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -213.422061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.422061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.261860 (E_RNA) where: Base-Base interactions energy: -132.948 where: short stacking energy: -59.083 Base-Backbone interact. energy: 1.286 local terms energy: -85.600116 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -13.440 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -200.919672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.919672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.965701 (E_RNA) where: Base-Base interactions energy: -122.428 where: short stacking energy: -59.686 Base-Backbone interact. energy: -0.060 local terms energy: -78.478059 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -201.540213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.540213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.042348 (E_RNA) where: Base-Base interactions energy: -114.878 where: short stacking energy: -62.671 Base-Backbone interact. energy: 0.157 local terms energy: -89.321091 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -172.206622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.206622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.373109 (E_RNA) where: Base-Base interactions energy: -99.592 where: short stacking energy: -48.061 Base-Backbone interact. energy: -0.389 local terms energy: -76.392215 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -181.711809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.711809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.741715 (E_RNA) where: Base-Base interactions energy: -117.134 where: short stacking energy: -54.150 Base-Backbone interact. energy: -0.437 local terms energy: -64.170619 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -279.562126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.562126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.562126 (E_RNA) where: Base-Base interactions energy: -173.845 where: short stacking energy: -95.054 Base-Backbone interact. energy: -0.009 local terms energy: -105.707959 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -27.250 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: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -275.919912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.919912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.958828 (E_RNA) where: Base-Base interactions energy: -166.261 where: short stacking energy: -98.386 Base-Backbone interact. energy: -0.082 local terms energy: -109.615937 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -31.225 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: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -253.426498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.426498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.440585 (E_RNA) where: Base-Base interactions energy: -150.486 where: short stacking energy: -90.857 Base-Backbone interact. energy: -0.683 local terms energy: -102.271770 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -26.619 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: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -226.564420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.564420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.317234 (E_RNA) where: Base-Base interactions energy: -147.822 where: short stacking energy: -68.284 Base-Backbone interact. energy: -0.676 local terms energy: -80.818800 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -232.320317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.320317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.348628 (E_RNA) where: Base-Base interactions energy: -139.953 where: short stacking energy: -78.149 Base-Backbone interact. energy: -0.409 local terms energy: -91.986185 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -227.134716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.134716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.325435 (E_RNA) where: Base-Base interactions energy: -134.690 where: short stacking energy: -70.455 Base-Backbone interact. energy: -0.034 local terms energy: -94.601464 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 2.191 (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: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -207.447857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.447857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.270287 (E_RNA) where: Base-Base interactions energy: -141.347 where: short stacking energy: -66.944 Base-Backbone interact. energy: 0.582 local terms energy: -69.504989 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -11.423 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 2.822 (S_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: 70 Temperature: 1.250000 Total energy: -186.183204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.183204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.946291 (E_RNA) where: Base-Base interactions energy: -109.794 where: short stacking energy: -55.583 Base-Backbone interact. energy: -0.320 local terms energy: -78.831350 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -196.727004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.727004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.620057 (E_RNA) where: Base-Base interactions energy: -117.614 where: short stacking energy: -53.963 Base-Backbone interact. energy: 2.602 local terms energy: -83.607718 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -168.217114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.217114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.671006 (E_RNA) where: Base-Base interactions energy: -100.207 where: short stacking energy: -39.458 Base-Backbone interact. energy: -0.379 local terms energy: -68.084583 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -0.678 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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -283.228242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.228242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.272046 (E_RNA) where: Base-Base interactions energy: -172.462 where: short stacking energy: -98.087 Base-Backbone interact. energy: -0.810 local terms energy: -109.999688 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -27.698 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: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -255.311184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.311184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.352699 (E_RNA) where: Base-Base interactions energy: -153.151 where: short stacking energy: -96.060 Base-Backbone interact. energy: 0.051 local terms energy: -102.252121 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -28.666 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: 71 Temperature: 1.000000 Total energy: -260.288971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.288971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.399073 (E_RNA) where: Base-Base interactions energy: -157.945 where: short stacking energy: -89.562 Base-Backbone interact. energy: 0.296 local terms energy: -102.750879 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -233.158174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.158174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.556985 (E_RNA) where: Base-Base interactions energy: -139.207 where: short stacking energy: -86.357 Base-Backbone interact. energy: -0.266 local terms energy: -95.083336 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -249.099786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.099786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.130613 (E_RNA) where: Base-Base interactions energy: -150.827 where: short stacking energy: -87.570 Base-Backbone interact. energy: -0.152 local terms energy: -98.151445 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -28.650 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: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -206.553522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.553522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.840478 (E_RNA) where: Base-Base interactions energy: -130.443 where: short stacking energy: -65.674 Base-Backbone interact. energy: -0.717 local terms energy: -77.679904 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -13.000 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -192.032014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.032014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.952319 (E_RNA) where: Base-Base interactions energy: -118.823 where: short stacking energy: -70.807 Base-Backbone interact. energy: -0.084 local terms energy: -77.046056 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -3.949 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -186.483081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.483081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.454336 (E_RNA) where: Base-Base interactions energy: -107.347 where: short stacking energy: -57.390 Base-Backbone interact. energy: 0.062 local terms energy: -82.170191 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -9.954 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -205.846882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.846882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.336014 (E_RNA) where: Base-Base interactions energy: -135.223 where: short stacking energy: -65.339 Base-Backbone interact. energy: -0.191 local terms energy: -74.921506 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -10.813 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -180.100896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.100896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.252118 (E_RNA) where: Base-Base interactions energy: -103.240 where: short stacking energy: -55.885 Base-Backbone interact. energy: -0.258 local terms energy: -76.754413 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -258.117265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.117265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.152379 (E_RNA) where: Base-Base interactions energy: -152.794 where: short stacking energy: -95.728 Base-Backbone interact. energy: -0.072 local terms energy: -105.286227 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -28.121 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: 72 Temperature: 0.950000 Total energy: -272.654725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.654725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.665315 (E_RNA) where: Base-Base interactions energy: -168.619 where: short stacking energy: -99.007 Base-Backbone interact. energy: -0.316 local terms energy: -103.731135 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -241.480483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.480483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.914515 (E_RNA) where: Base-Base interactions energy: -152.407 where: short stacking energy: -87.723 Base-Backbone interact. energy: -0.675 local terms energy: -89.832571 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -240.855854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.855854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.855854 (E_RNA) where: Base-Base interactions energy: -143.790 where: short stacking energy: -76.433 Base-Backbone interact. energy: 0.014 local terms energy: -97.080552 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -232.734746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.734746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.760545 (E_RNA) where: Base-Base interactions energy: -146.905 where: short stacking energy: -73.829 Base-Backbone interact. energy: -0.221 local terms energy: -87.634527 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -221.259881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.259881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.339363 (E_RNA) where: Base-Base interactions energy: -131.956 where: short stacking energy: -72.712 Base-Backbone interact. energy: -0.058 local terms energy: -89.325184 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -22.968 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: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -203.284202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.284202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.323516 (E_RNA) where: Base-Base interactions energy: -127.649 where: short stacking energy: -64.200 Base-Backbone interact. energy: -0.321 local terms energy: -75.353276 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -13.577 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: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -178.908304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.908304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.369430 (E_RNA) where: Base-Base interactions energy: -100.476 where: short stacking energy: -55.338 Base-Backbone interact. energy: -0.253 local terms energy: -80.640556 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -187.587139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.587139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.587139 (E_RNA) where: Base-Base interactions energy: -113.059 where: short stacking energy: -57.346 Base-Backbone interact. energy: -0.070 local terms energy: -74.458343 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.350000 Total energy: -192.688635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.688635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.739470 (E_RNA) where: Base-Base interactions energy: -123.772 where: short stacking energy: -61.864 Base-Backbone interact. energy: 0.348 local terms energy: -69.314715 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -11.444 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -254.389996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.389996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.451697 (E_RNA) where: Base-Base interactions energy: -152.648 where: short stacking energy: -92.144 Base-Backbone interact. energy: -0.165 local terms energy: -101.638910 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -250.294706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.294706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.912480 (E_RNA) where: Base-Base interactions energy: -150.469 where: short stacking energy: -84.994 Base-Backbone interact. energy: -0.049 local terms energy: -102.394673 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -265.207072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.207072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.411329 (E_RNA) where: Base-Base interactions energy: -162.291 where: short stacking energy: -85.210 Base-Backbone interact. energy: -0.017 local terms energy: -103.103645 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -237.249259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.249259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.174935 (E_RNA) where: Base-Base interactions energy: -144.021 where: short stacking energy: -71.958 Base-Backbone interact. energy: -0.483 local terms energy: -95.670491 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -242.087307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.087307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.087307 (E_RNA) where: Base-Base interactions energy: -149.146 where: short stacking energy: -80.744 Base-Backbone interact. energy: -0.006 local terms energy: -92.935163 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -18.530 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: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -208.101411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.101411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.118820 (E_RNA) where: Base-Base interactions energy: -132.096 where: short stacking energy: -72.671 Base-Backbone interact. energy: -0.447 local terms energy: -75.576162 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -18.232 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -192.063936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.063936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.148693 (E_RNA) where: Base-Base interactions energy: -119.046 where: short stacking energy: -57.054 Base-Backbone interact. energy: 0.918 local terms energy: -74.020815 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -8.346 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -198.008415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.008415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.725741 (E_RNA) where: Base-Base interactions energy: -125.345 where: short stacking energy: -61.329 Base-Backbone interact. energy: 0.026 local terms energy: -76.406562 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -15.789 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -169.566159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.566159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.743278 (E_RNA) where: Base-Base interactions energy: -105.965 where: short stacking energy: -51.973 Base-Backbone interact. energy: -1.714 local terms energy: -62.065089 where: bonds (distance) C4'-P energy: -5.824 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -8.527 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: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -189.918855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.918855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.443996 (E_RNA) where: Base-Base interactions energy: -101.222 where: short stacking energy: -58.231 Base-Backbone interact. energy: -0.048 local terms energy: -89.174498 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -18.503 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: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -264.025775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.025775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.075392 (E_RNA) where: Base-Base interactions energy: -158.967 where: short stacking energy: -93.893 Base-Backbone interact. energy: -0.073 local terms energy: -105.035086 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -239.814477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.814477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.258532 (E_RNA) where: Base-Base interactions energy: -144.218 where: short stacking energy: -87.187 Base-Backbone interact. energy: -0.007 local terms energy: -98.033934 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -245.028105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.028105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.089678 (E_RNA) where: Base-Base interactions energy: -148.050 where: short stacking energy: -88.646 Base-Backbone interact. energy: -0.166 local terms energy: -98.873621 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -248.139527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.139527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.692325 (E_RNA) where: Base-Base interactions energy: -150.791 where: short stacking energy: -87.198 Base-Backbone interact. energy: -0.243 local terms energy: -97.658158 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -225.673941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.673941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.875434 (E_RNA) where: Base-Base interactions energy: -134.588 where: short stacking energy: -72.345 Base-Backbone interact. energy: 0.186 local terms energy: -91.474166 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -22.005 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: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -216.159415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.159415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.197634 (E_RNA) where: Base-Base interactions energy: -130.865 where: short stacking energy: -65.798 Base-Backbone interact. energy: -0.174 local terms energy: -85.158954 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -14.964 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: 74 Temperature: 1.200000 Total energy: -225.107500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.107500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.803320 (E_RNA) where: Base-Base interactions energy: -143.331 where: short stacking energy: -71.531 Base-Backbone interact. energy: 0.361 local terms energy: -85.833252 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -184.956252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.956252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.271096 (E_RNA) where: Base-Base interactions energy: -109.196 where: short stacking energy: -57.587 Base-Backbone interact. energy: -0.303 local terms energy: -75.772484 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -11.978 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: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -191.367387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.367387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.463070 (E_RNA) where: Base-Base interactions energy: -116.810 where: short stacking energy: -61.564 Base-Backbone interact. energy: -0.083 local terms energy: -74.570510 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -10.924 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: 74 Temperature: 1.350000 Total energy: -181.286805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.286805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.029169 (E_RNA) where: Base-Base interactions energy: -103.784 where: short stacking energy: -55.387 Base-Backbone interact. energy: -0.099 local terms energy: -79.145272 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -13.600 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -277.799498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.799498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.799498 (E_RNA) where: Base-Base interactions energy: -172.345 where: short stacking energy: -88.840 Base-Backbone interact. energy: -0.522 local terms energy: -104.932435 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -26.191 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: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -243.559363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.559363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.804886 (E_RNA) where: Base-Base interactions energy: -155.461 where: short stacking energy: -67.310 Base-Backbone interact. energy: 0.113 local terms energy: -90.457438 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -9.928 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -233.297977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.297977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.237908 (E_RNA) where: Base-Base interactions energy: -137.949 where: short stacking energy: -78.901 Base-Backbone interact. energy: -0.159 local terms energy: -98.129384 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -256.040834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.040834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.165443 (E_RNA) where: Base-Base interactions energy: -159.726 where: short stacking energy: -90.208 Base-Backbone interact. energy: -0.179 local terms energy: -96.260535 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -25.501 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: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -228.927271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.927271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.153045 (E_RNA) where: Base-Base interactions energy: -145.572 where: short stacking energy: -83.974 Base-Backbone interact. energy: -0.887 local terms energy: -82.693783 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -242.738556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.738556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.761455 (E_RNA) where: Base-Base interactions energy: -148.322 where: short stacking energy: -72.971 Base-Backbone interact. energy: -0.344 local terms energy: -94.095667 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -16.438 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: 75 Temperature: 1.200000 Total energy: -212.699044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.699044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.764374 (E_RNA) where: Base-Base interactions energy: -120.634 where: short stacking energy: -62.425 Base-Backbone interact. energy: 1.235 local terms energy: -93.365356 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -195.562754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.562754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.910358 (E_RNA) where: Base-Base interactions energy: -112.311 where: short stacking energy: -70.301 Base-Backbone interact. energy: -0.080 local terms energy: -83.519455 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -187.756196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.756196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.843323 (E_RNA) where: Base-Base interactions energy: -111.467 where: short stacking energy: -52.003 Base-Backbone interact. energy: -0.116 local terms energy: -76.260642 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -165.023736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.023736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.726903 (E_RNA) where: Base-Base interactions energy: -104.261 where: short stacking energy: -48.290 Base-Backbone interact. energy: -0.196 local terms energy: -65.269923 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -5.313 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -276.238146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.238146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.238146 (E_RNA) where: Base-Base interactions energy: -175.396 where: short stacking energy: -102.150 Base-Backbone interact. energy: -0.002 local terms energy: -100.840161 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -28.299 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: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -249.191906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.191906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.808440 (E_RNA) where: Base-Base interactions energy: -159.012 where: short stacking energy: -77.139 Base-Backbone interact. energy: 1.031 local terms energy: -93.827798 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -14.746 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -274.275818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.275818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.361935 (E_RNA) where: Base-Base interactions energy: -166.416 where: short stacking energy: -103.167 Base-Backbone interact. energy: -0.010 local terms energy: -107.936762 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -30.694 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: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -220.484916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.484916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.402678 (E_RNA) where: Base-Base interactions energy: -118.931 where: short stacking energy: -71.057 Base-Backbone interact. energy: -0.360 local terms energy: -104.111561 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -23.070 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -227.379295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.379295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.674864 (E_RNA) where: Base-Base interactions energy: -141.503 where: short stacking energy: -90.891 Base-Backbone interact. energy: -0.860 local terms energy: -85.312323 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -218.953380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.953380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.241620 (E_RNA) where: Base-Base interactions energy: -132.863 where: short stacking energy: -63.184 Base-Backbone interact. energy: -0.572 local terms energy: -85.806552 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -194.186347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.186347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.744920 (E_RNA) where: Base-Base interactions energy: -116.966 where: short stacking energy: -55.365 Base-Backbone interact. energy: -0.149 local terms energy: -77.629673 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -189.126630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.126630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.405805 (E_RNA) where: Base-Base interactions energy: -112.082 where: short stacking energy: -60.260 Base-Backbone interact. energy: -0.099 local terms energy: -77.225490 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -12.892 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -182.546895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.546895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.570647 (E_RNA) where: Base-Base interactions energy: -107.893 where: short stacking energy: -53.275 Base-Backbone interact. energy: -0.343 local terms energy: -74.334392 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -11.739 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: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -163.622683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.622683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.515246 (E_RNA) where: Base-Base interactions energy: -83.834 where: short stacking energy: -49.486 Base-Backbone interact. energy: -0.861 local terms energy: -82.820885 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 3.893 (S_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: -284.423127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.423127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.642574 (E_RNA) where: Base-Base interactions energy: -181.256 where: short stacking energy: -96.596 Base-Backbone interact. energy: -0.002 local terms energy: -103.385177 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -285.910175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.910175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.935068 (E_RNA) where: Base-Base interactions energy: -172.196 where: short stacking energy: -100.954 Base-Backbone interact. energy: -0.024 local terms energy: -113.715565 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -31.020 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: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -235.543508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.543508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.792407 (E_RNA) where: Base-Base interactions energy: -154.527 where: short stacking energy: -81.262 Base-Backbone interact. energy: -2.255 local terms energy: -82.010250 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -238.711126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.711126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.137970 (E_RNA) where: Base-Base interactions energy: -141.486 where: short stacking energy: -87.377 Base-Backbone interact. energy: 0.252 local terms energy: -97.903991 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -220.320444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.320444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.905562 (E_RNA) where: Base-Base interactions energy: -127.863 where: short stacking energy: -68.551 Base-Backbone interact. energy: -0.102 local terms energy: -94.940366 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -222.697321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.697321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.703885 (E_RNA) where: Base-Base interactions energy: -130.246 where: short stacking energy: -70.304 Base-Backbone interact. energy: -0.127 local terms energy: -92.331624 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -19.464 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: 77 Temperature: 1.200000 Total energy: -213.939614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.939614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.023267 (E_RNA) where: Base-Base interactions energy: -124.621 where: short stacking energy: -68.754 Base-Backbone interact. energy: -0.414 local terms energy: -88.988461 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -15.560 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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -181.888908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.888908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.046883 (E_RNA) where: Base-Base interactions energy: -114.330 where: short stacking energy: -54.710 Base-Backbone interact. energy: -0.132 local terms energy: -67.584961 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -10.329 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -4.396 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -184.847756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.847756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.131780 (E_RNA) where: Base-Base interactions energy: -110.308 where: short stacking energy: -52.572 Base-Backbone interact. energy: 0.170 local terms energy: -74.993173 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -8.539 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -165.538434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.538434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.615254 (E_RNA) where: Base-Base interactions energy: -101.155 where: short stacking energy: -55.315 Base-Backbone interact. energy: -0.283 local terms energy: -66.177267 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -10.084 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -9.817 Dist. restrs. and SS energy: 2.077 (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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -293.406230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.406230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.406230 (E_RNA) where: Base-Base interactions energy: -184.753 where: short stacking energy: -102.453 Base-Backbone interact. energy: -0.060 local terms energy: -108.592560 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -29.091 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: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -268.166843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.166843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.173220 (E_RNA) where: Base-Base interactions energy: -162.125 where: short stacking energy: -90.041 Base-Backbone interact. energy: -0.025 local terms energy: -106.023715 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -29.554 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: 78 Temperature: 1.000000 Total energy: -248.615848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.615848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.656168 (E_RNA) where: Base-Base interactions energy: -153.401 where: short stacking energy: -82.273 Base-Backbone interact. energy: -0.588 local terms energy: -94.667050 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -222.725055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.725055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.612014 (E_RNA) where: Base-Base interactions energy: -127.767 where: short stacking energy: -75.611 Base-Backbone interact. energy: -0.748 local terms energy: -97.097327 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: 2.887 (S_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: 78 Temperature: 1.100000 Total energy: -208.827473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.827473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.805734 (E_RNA) where: Base-Base interactions energy: -127.426 where: short stacking energy: -59.849 Base-Backbone interact. energy: -0.631 local terms energy: -82.747908 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -15.590 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -249.175941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.175941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.231631 (E_RNA) where: Base-Base interactions energy: -151.905 where: short stacking energy: -78.407 Base-Backbone interact. energy: -0.052 local terms energy: -97.274737 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -25.558 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: 78 Temperature: 1.200000 Total energy: -200.797032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.797032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.802492 (E_RNA) where: Base-Base interactions energy: -119.626 where: short stacking energy: -60.176 Base-Backbone interact. energy: -0.117 local terms energy: -81.059153 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -10.119 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: 78 Temperature: 1.250000 Total energy: -207.971168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.971168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.092407 (E_RNA) where: Base-Base interactions energy: -122.906 where: short stacking energy: -67.934 Base-Backbone interact. energy: -0.008 local terms energy: -85.178272 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -168.743589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.743589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.184170 (E_RNA) where: Base-Base interactions energy: -107.636 where: short stacking energy: -48.913 Base-Backbone interact. energy: -0.657 local terms energy: -62.891756 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -10.403 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -174.700166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.700166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.819050 (E_RNA) where: Base-Base interactions energy: -99.335 where: short stacking energy: -53.499 Base-Backbone interact. energy: -0.434 local terms energy: -75.049937 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -8.540 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: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -291.447384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.447384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.447384 (E_RNA) where: Base-Base interactions energy: -181.055 where: short stacking energy: -104.544 Base-Backbone interact. energy: -0.001 local terms energy: -110.390878 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -32.419 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: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -285.271711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.271711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.488343 (E_RNA) where: Base-Base interactions energy: -177.088 where: short stacking energy: -107.370 Base-Backbone interact. energy: -0.009 local terms energy: -108.391934 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -255.128023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.128023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.313219 (E_RNA) where: Base-Base interactions energy: -158.568 where: short stacking energy: -95.019 Base-Backbone interact. energy: -0.750 local terms energy: -95.994618 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -218.231748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.231748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.503384 (E_RNA) where: Base-Base interactions energy: -135.567 where: short stacking energy: -76.809 Base-Backbone interact. energy: -0.208 local terms energy: -84.728338 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -15.639 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -218.312668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.312668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.395819 (E_RNA) where: Base-Base interactions energy: -130.836 where: short stacking energy: -73.864 Base-Backbone interact. energy: -0.208 local terms energy: -90.351620 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 3.083 (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: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -201.453114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.453114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.472185 (E_RNA) where: Base-Base interactions energy: -118.540 where: short stacking energy: -62.195 Base-Backbone interact. energy: -0.387 local terms energy: -82.544782 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -215.211817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.211817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.244154 (E_RNA) where: Base-Base interactions energy: -126.275 where: short stacking energy: -60.598 Base-Backbone interact. energy: -0.217 local terms energy: -88.752260 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -19.361 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: 79 Temperature: 1.250000 Total energy: -203.295396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.295396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.448814 (E_RNA) where: Base-Base interactions energy: -123.939 where: short stacking energy: -58.289 Base-Backbone interact. energy: -0.295 local terms energy: -79.215413 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -12.711 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: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -194.371098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.371098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.567428 (E_RNA) where: Base-Base interactions energy: -114.337 where: short stacking energy: -57.153 Base-Backbone interact. energy: -0.106 local terms energy: -80.124913 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -15.127 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: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -180.262071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.262071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.333479 (E_RNA) where: Base-Base interactions energy: -109.256 where: short stacking energy: -57.095 Base-Backbone interact. energy: -0.309 local terms energy: -70.768832 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -7.570 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: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -285.787711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.787711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.864464 (E_RNA) where: Base-Base interactions energy: -171.355 where: short stacking energy: -106.496 Base-Backbone interact. energy: -0.002 local terms energy: -114.508075 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -271.208749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.208749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.349602 (E_RNA) where: Base-Base interactions energy: -169.565 where: short stacking energy: -96.890 Base-Backbone interact. energy: -0.053 local terms energy: -101.731315 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -232.317014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.317014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.743535 (E_RNA) where: Base-Base interactions energy: -139.379 where: short stacking energy: -87.063 Base-Backbone interact. energy: -0.466 local terms energy: -95.898873 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -252.360016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.360016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.470471 (E_RNA) where: Base-Base interactions energy: -150.653 where: short stacking energy: -91.945 Base-Backbone interact. energy: -0.007 local terms energy: -101.810547 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -25.900 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: 80 Temperature: 1.100000 Total energy: -217.026313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.026313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.148884 (E_RNA) where: Base-Base interactions energy: -125.131 where: short stacking energy: -58.526 Base-Backbone interact. energy: 0.067 local terms energy: -92.084808 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -209.687161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.687161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.888235 (E_RNA) where: Base-Base interactions energy: -130.390 where: short stacking energy: -64.421 Base-Backbone interact. energy: -0.500 local terms energy: -78.998722 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -195.886277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.886277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.579889 (E_RNA) where: Base-Base interactions energy: -123.014 where: short stacking energy: -62.211 Base-Backbone interact. energy: -0.071 local terms energy: -73.494151 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -13.470 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -202.823311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.823311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.975395 (E_RNA) where: Base-Base interactions energy: -132.141 where: short stacking energy: -66.372 Base-Backbone interact. energy: -0.093 local terms energy: -70.741055 where: bonds (distance) C4'-P energy: -8.551 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -173.780456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.780456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.668548 (E_RNA) where: Base-Base interactions energy: -104.157 where: short stacking energy: -45.350 Base-Backbone interact. energy: -0.170 local terms energy: -71.342395 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -167.275903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.275903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.431634 (E_RNA) where: Base-Base interactions energy: -112.154 where: short stacking energy: -50.737 Base-Backbone interact. energy: -1.084 local terms energy: -54.193459 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -10.186 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -5.670 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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -267.429249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.429249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.541873 (E_RNA) where: Base-Base interactions energy: -162.880 where: short stacking energy: -99.615 Base-Backbone interact. energy: -0.463 local terms energy: -104.199025 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -247.867419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.867419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.698657 (E_RNA) where: Base-Base interactions energy: -151.266 where: short stacking energy: -88.130 Base-Backbone interact. energy: -0.658 local terms energy: -98.774128 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -259.105920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.105920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.105920 (E_RNA) where: Base-Base interactions energy: -162.816 where: short stacking energy: -93.255 Base-Backbone interact. energy: -0.098 local terms energy: -96.191914 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -225.784051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.784051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.821304 (E_RNA) where: Base-Base interactions energy: -133.705 where: short stacking energy: -68.998 Base-Backbone interact. energy: -0.585 local terms energy: -91.530644 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -19.520 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: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -214.309527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.309527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.379552 (E_RNA) where: Base-Base interactions energy: -128.419 where: short stacking energy: -63.058 Base-Backbone interact. energy: -0.737 local terms energy: -85.222988 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -14.241 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: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -208.227707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.227707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.417551 (E_RNA) where: Base-Base interactions energy: -130.466 where: short stacking energy: -66.546 Base-Backbone interact. energy: -0.334 local terms energy: -79.617737 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -195.483497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.483497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.627383 (E_RNA) where: Base-Base interactions energy: -113.969 where: short stacking energy: -52.275 Base-Backbone interact. energy: -0.164 local terms energy: -81.494647 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -9.138 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -192.949381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.949381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.003416 (E_RNA) where: Base-Base interactions energy: -116.331 where: short stacking energy: -60.753 Base-Backbone interact. energy: -0.172 local terms energy: -79.499779 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -12.911 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -196.742551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.742551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.810969 (E_RNA) where: Base-Base interactions energy: -124.755 where: short stacking energy: -66.418 Base-Backbone interact. energy: -0.387 local terms energy: -71.669534 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -187.895140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.895140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.267940 (E_RNA) where: Base-Base interactions energy: -108.301 where: short stacking energy: -52.240 Base-Backbone interact. energy: 0.360 local terms energy: -82.327124 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -275.018541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.018541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.018541 (E_RNA) where: Base-Base interactions energy: -169.720 where: short stacking energy: -101.108 Base-Backbone interact. energy: -0.010 local terms energy: -105.289025 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -28.840 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: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -243.150574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.150574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.474888 (E_RNA) where: Base-Base interactions energy: -152.276 where: short stacking energy: -85.567 Base-Backbone interact. energy: -0.175 local terms energy: -93.024271 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -249.822674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.822674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.954003 (E_RNA) where: Base-Base interactions energy: -148.229 where: short stacking energy: -82.487 Base-Backbone interact. energy: -0.009 local terms energy: -101.715899 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -239.371878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.371878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.371878 (E_RNA) where: Base-Base interactions energy: -144.189 where: short stacking energy: -84.767 Base-Backbone interact. energy: -0.040 local terms energy: -95.142717 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -25.914 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: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -225.321707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.321707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.040529 (E_RNA) where: Base-Base interactions energy: -128.583 where: short stacking energy: -77.486 Base-Backbone interact. energy: -0.313 local terms energy: -99.144582 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -212.693971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.693971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.786779 (E_RNA) where: Base-Base interactions energy: -130.596 where: short stacking energy: -71.041 Base-Backbone interact. energy: -0.075 local terms energy: -82.115398 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -202.366649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.366649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.440115 (E_RNA) where: Base-Base interactions energy: -115.713 where: short stacking energy: -56.035 Base-Backbone interact. energy: 0.715 local terms energy: -87.442397 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -18.312 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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -194.318652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.318652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.468413 (E_RNA) where: Base-Base interactions energy: -113.127 where: short stacking energy: -54.755 Base-Backbone interact. energy: -0.587 local terms energy: -80.754355 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -15.682 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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -187.549712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.549712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.676910 (E_RNA) where: Base-Base interactions energy: -107.431 where: short stacking energy: -54.785 Base-Backbone interact. energy: 0.542 local terms energy: -82.788177 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -154.597985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.597985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.857569 (E_RNA) where: Base-Base interactions energy: -88.779 where: short stacking energy: -44.696 Base-Backbone interact. energy: -0.282 local terms energy: -69.797508 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -295.298490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.298490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.298490 (E_RNA) where: Base-Base interactions energy: -183.982 where: short stacking energy: -104.855 Base-Backbone interact. energy: -0.043 local terms energy: -111.274016 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -30.111 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: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -270.943170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.943170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.481951 (E_RNA) where: Base-Base interactions energy: -156.857 where: short stacking energy: -93.962 Base-Backbone interact. energy: -0.251 local terms energy: -116.373955 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -256.030554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.030554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.111213 (E_RNA) where: Base-Base interactions energy: -149.854 where: short stacking energy: -77.231 Base-Backbone interact. energy: -0.213 local terms energy: -106.044546 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -18.551 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -242.561057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.561057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.737310 (E_RNA) where: Base-Base interactions energy: -149.211 where: short stacking energy: -73.192 Base-Backbone interact. energy: 0.178 local terms energy: -93.703720 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -18.528 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: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -210.563687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.563687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.430435 (E_RNA) where: Base-Base interactions energy: -132.078 where: short stacking energy: -65.975 Base-Backbone interact. energy: -0.227 local terms energy: -81.126388 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -229.897917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.897917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.953873 (E_RNA) where: Base-Base interactions energy: -151.087 where: short stacking energy: -81.677 Base-Backbone interact. energy: -0.710 local terms energy: -78.157484 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -19.029 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: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -201.142018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.142018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.219527 (E_RNA) where: Base-Base interactions energy: -128.719 where: short stacking energy: -68.524 Base-Backbone interact. energy: 0.857 local terms energy: -73.358158 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -13.226 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -205.829414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.829414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.781667 (E_RNA) where: Base-Base interactions energy: -131.554 where: short stacking energy: -70.133 Base-Backbone interact. energy: -0.113 local terms energy: -77.115163 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -11.750 Dist. restrs. and SS energy: 2.952 (S_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: 83 Temperature: 1.300000 Total energy: -183.672006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.672006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.379277 (E_RNA) where: Base-Base interactions energy: -110.928 where: short stacking energy: -61.330 Base-Backbone interact. energy: -0.081 local terms energy: -74.370488 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -15.418 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -173.064925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.064925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.032522 (E_RNA) where: Base-Base interactions energy: -102.777 where: short stacking energy: -61.484 Base-Backbone interact. energy: -0.562 local terms energy: -72.692827 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -3.945 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -262.660168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.660168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.110277 (E_RNA) where: Base-Base interactions energy: -166.812 where: short stacking energy: -95.628 Base-Backbone interact. energy: -0.413 local terms energy: -98.885344 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -274.464842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.464842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.473246 (E_RNA) where: Base-Base interactions energy: -167.420 where: short stacking energy: -85.192 Base-Backbone interact. energy: -0.206 local terms energy: -106.846922 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -23.440 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -261.457698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.457698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.527269 (E_RNA) where: Base-Base interactions energy: -153.781 where: short stacking energy: -93.813 Base-Backbone interact. energy: 3.540 local terms energy: -111.286901 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -27.391 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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -266.527224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.527224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.527224 (E_RNA) where: Base-Base interactions energy: -158.951 where: short stacking energy: -96.859 Base-Backbone interact. energy: -0.010 local terms energy: -107.566361 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -30.716 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: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -210.467333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.467333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.162537 (E_RNA) where: Base-Base interactions energy: -119.187 where: short stacking energy: -58.664 Base-Backbone interact. energy: 0.333 local terms energy: -93.307873 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -13.301 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -212.452472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.452472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.604115 (E_RNA) where: Base-Base interactions energy: -121.742 where: short stacking energy: -71.163 Base-Backbone interact. energy: -0.218 local terms energy: -90.643796 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -198.975419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.975419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.048090 (E_RNA) where: Base-Base interactions energy: -115.128 where: short stacking energy: -59.122 Base-Backbone interact. energy: -0.170 local terms energy: -83.750013 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -10.277 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: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -182.486200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.486200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.028983 (E_RNA) where: Base-Base interactions energy: -104.269 where: short stacking energy: -50.375 Base-Backbone interact. energy: -0.114 local terms energy: -79.646437 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -12.516 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -179.917416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.917416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.123551 (E_RNA) where: Base-Base interactions energy: -107.212 where: short stacking energy: -46.516 Base-Backbone interact. energy: -0.308 local terms energy: -75.603471 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -171.442260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.442260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.967504 (E_RNA) where: Base-Base interactions energy: -91.171 where: short stacking energy: -41.795 Base-Backbone interact. energy: 1.083 local terms energy: -83.879566 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 2.525 (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: 85 Temperature: 0.900000 Total energy: -271.406629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.406629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.588904 (E_RNA) where: Base-Base interactions energy: -175.180 where: short stacking energy: -93.919 Base-Backbone interact. energy: -0.080 local terms energy: -99.329362 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -260.384616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.384616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.422602 (E_RNA) where: Base-Base interactions energy: -154.730 where: short stacking energy: -91.952 Base-Backbone interact. energy: -0.105 local terms energy: -105.587535 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -26.347 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: 85 Temperature: 1.000000 Total energy: -256.241103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.241103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.365695 (E_RNA) where: Base-Base interactions energy: -159.171 where: short stacking energy: -89.334 Base-Backbone interact. energy: -0.005 local terms energy: -97.190206 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -250.047609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.047609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.130590 (E_RNA) where: Base-Base interactions energy: -152.148 where: short stacking energy: -76.104 Base-Backbone interact. energy: -0.027 local terms energy: -97.956054 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -23.870 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: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -206.841537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.841537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.049083 (E_RNA) where: Base-Base interactions energy: -125.637 where: short stacking energy: -65.044 Base-Backbone interact. energy: -1.171 local terms energy: -82.240590 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -226.385417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.385417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.973672 (E_RNA) where: Base-Base interactions energy: -136.235 where: short stacking energy: -78.167 Base-Backbone interact. energy: -0.051 local terms energy: -95.687543 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -220.726272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.726272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.857306 (E_RNA) where: Base-Base interactions energy: -140.708 where: short stacking energy: -73.923 Base-Backbone interact. energy: 2.813 local terms energy: -82.963159 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -195.526238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.526238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.629929 (E_RNA) where: Base-Base interactions energy: -118.894 where: short stacking energy: -67.601 Base-Backbone interact. energy: -0.413 local terms energy: -79.322485 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -190.913926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.913926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.300752 (E_RNA) where: Base-Base interactions energy: -113.041 where: short stacking energy: -66.455 Base-Backbone interact. energy: -0.086 local terms energy: -81.173256 where: bonds (distance) C4'-P energy: -10.001 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -164.283660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.283660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.111782 (E_RNA) where: Base-Base interactions energy: -94.557 where: short stacking energy: -49.604 Base-Backbone interact. energy: -0.232 local terms energy: -72.322624 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -3.409 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -272.245095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.245095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.089689 (E_RNA) where: Base-Base interactions energy: -168.780 where: short stacking energy: -89.969 Base-Backbone interact. energy: -0.133 local terms energy: -106.176270 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -282.251613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.251613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.311737 (E_RNA) where: Base-Base interactions energy: -171.789 where: short stacking energy: -101.423 Base-Backbone interact. energy: -0.006 local terms energy: -110.516942 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -259.329931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.329931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.403674 (E_RNA) where: Base-Base interactions energy: -152.889 where: short stacking energy: -76.972 Base-Backbone interact. energy: -0.570 local terms energy: -105.943935 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -26.438 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: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -263.083766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.083766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.117670 (E_RNA) where: Base-Base interactions energy: -171.206 where: short stacking energy: -88.585 Base-Backbone interact. energy: -0.096 local terms energy: -91.814761 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -224.803434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.803434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.853639 (E_RNA) where: Base-Base interactions energy: -139.012 where: short stacking energy: -73.204 Base-Backbone interact. energy: -0.937 local terms energy: -84.905059 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -20.377 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: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -214.380804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.380804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.350513 (E_RNA) where: Base-Base interactions energy: -139.577 where: short stacking energy: -68.822 Base-Backbone interact. energy: -0.314 local terms energy: -77.459694 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -13.668 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -209.571059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.571059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.682457 (E_RNA) where: Base-Base interactions energy: -123.787 where: short stacking energy: -71.431 Base-Backbone interact. energy: -0.567 local terms energy: -87.329093 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -192.329190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.329190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.476076 (E_RNA) where: Base-Base interactions energy: -115.175 where: short stacking energy: -55.173 Base-Backbone interact. energy: -0.368 local terms energy: -76.932612 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -8.946 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: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -181.691885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.691885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.820372 (E_RNA) where: Base-Base interactions energy: -105.374 where: short stacking energy: -55.181 Base-Backbone interact. energy: -0.349 local terms energy: -76.097792 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -9.005 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -177.954610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.954610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.954610 (E_RNA) where: Base-Base interactions energy: -112.208 where: short stacking energy: -52.607 Base-Backbone interact. energy: -0.106 local terms energy: -65.640285 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -4.691 tors. eta vs tors. theta energy: -8.588 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: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -275.592852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.592852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.508860 (E_RNA) where: Base-Base interactions energy: -162.877 where: short stacking energy: -100.726 Base-Backbone interact. energy: 0.124 local terms energy: -115.756022 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -257.934076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.934076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.956420 (E_RNA) where: Base-Base interactions energy: -156.668 where: short stacking energy: -87.667 Base-Backbone interact. energy: -0.149 local terms energy: -101.139484 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -26.872 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: 87 Temperature: 1.000000 Total energy: -251.212719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.212719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.212719 (E_RNA) where: Base-Base interactions energy: -150.720 where: short stacking energy: -85.612 Base-Backbone interact. energy: -0.004 local terms energy: -100.488622 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -25.096 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -241.846055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.846055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.235648 (E_RNA) where: Base-Base interactions energy: -141.066 where: short stacking energy: -86.641 Base-Backbone interact. energy: -0.076 local terms energy: -101.094295 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -24.330 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: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -225.610516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.610516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.729049 (E_RNA) where: Base-Base interactions energy: -135.333 where: short stacking energy: -77.152 Base-Backbone interact. energy: -0.160 local terms energy: -90.235744 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -207.536631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.536631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.611726 (E_RNA) where: Base-Base interactions energy: -124.253 where: short stacking energy: -63.631 Base-Backbone interact. energy: 1.065 local terms energy: -84.423770 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -16.667 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: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -196.638089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.638089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.133102 (E_RNA) where: Base-Base interactions energy: -113.183 where: short stacking energy: -57.477 Base-Backbone interact. energy: -1.364 local terms energy: -84.585839 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -195.228579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.228579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.376423 (E_RNA) where: Base-Base interactions energy: -106.531 where: short stacking energy: -54.549 Base-Backbone interact. energy: -0.022 local terms energy: -88.823823 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -191.691003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.691003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.757052 (E_RNA) where: Base-Base interactions energy: -103.367 where: short stacking energy: -51.163 Base-Backbone interact. energy: -0.018 local terms energy: -88.371823 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -12.374 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: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -187.007671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.007671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.349564 (E_RNA) where: Base-Base interactions energy: -105.524 where: short stacking energy: -49.776 Base-Backbone interact. energy: -0.226 local terms energy: -81.599542 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -6.137 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: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -280.410045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.410045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.062697 (E_RNA) where: Base-Base interactions energy: -172.204 where: short stacking energy: -105.946 Base-Backbone interact. energy: -1.342 local terms energy: -109.516574 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -259.131618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.131618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.187005 (E_RNA) where: Base-Base interactions energy: -155.666 where: short stacking energy: -91.113 Base-Backbone interact. energy: -0.027 local terms energy: -103.493840 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -259.271329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.271329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.344732 (E_RNA) where: Base-Base interactions energy: -154.123 where: short stacking energy: -80.978 Base-Backbone interact. energy: -0.002 local terms energy: -105.219482 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -235.707339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.707339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.731151 (E_RNA) where: Base-Base interactions energy: -141.690 where: short stacking energy: -78.805 Base-Backbone interact. energy: -0.206 local terms energy: -93.834854 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -22.720 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: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -223.768084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.768084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.827430 (E_RNA) where: Base-Base interactions energy: -136.697 where: short stacking energy: -66.088 Base-Backbone interact. energy: 0.079 local terms energy: -87.208980 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -13.202 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: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -225.160241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.160241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.463153 (E_RNA) where: Base-Base interactions energy: -137.314 where: short stacking energy: -70.300 Base-Backbone interact. energy: -0.067 local terms energy: -88.082941 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -15.234 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -209.582856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.582856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.798180 (E_RNA) where: Base-Base interactions energy: -122.049 where: short stacking energy: -66.249 Base-Backbone interact. energy: -0.689 local terms energy: -87.060321 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -17.344 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -191.990739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.990739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.067807 (E_RNA) where: Base-Base interactions energy: -113.520 where: short stacking energy: -61.785 Base-Backbone interact. energy: -0.865 local terms energy: -80.683217 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 3.077 (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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -183.714639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.714639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.714639 (E_RNA) where: Base-Base interactions energy: -106.561 where: short stacking energy: -50.308 Base-Backbone interact. energy: 4.857 local terms energy: -82.010962 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -15.045 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: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -176.263615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.263615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.516996 (E_RNA) where: Base-Base interactions energy: -116.554 where: short stacking energy: -58.569 Base-Backbone interact. energy: -0.202 local terms energy: -59.760740 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -9.480 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -11.252 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: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -273.043604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.043604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.979848 (E_RNA) where: Base-Base interactions energy: -165.840 where: short stacking energy: -106.418 Base-Backbone interact. energy: -0.077 local terms energy: -110.062628 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -265.973752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.973752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.973752 (E_RNA) where: Base-Base interactions energy: -163.621 where: short stacking energy: -89.315 Base-Backbone interact. energy: -0.011 local terms energy: -102.341420 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -26.969 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: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -246.088997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.088997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.157535 (E_RNA) where: Base-Base interactions energy: -148.621 where: short stacking energy: -73.424 Base-Backbone interact. energy: -0.118 local terms energy: -97.418644 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -15.852 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: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -219.958511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.958511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.987938 (E_RNA) where: Base-Base interactions energy: -131.097 where: short stacking energy: -65.766 Base-Backbone interact. energy: 0.319 local terms energy: -89.209873 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -16.894 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: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -235.153784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.153784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.878540 (E_RNA) where: Base-Base interactions energy: -136.146 where: short stacking energy: -71.126 Base-Backbone interact. energy: -0.069 local terms energy: -99.663486 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -233.305417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.305417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.337168 (E_RNA) where: Base-Base interactions energy: -146.251 where: short stacking energy: -78.617 Base-Backbone interact. energy: -0.218 local terms energy: -86.867968 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -21.311 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: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -227.504616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.504616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.633307 (E_RNA) where: Base-Base interactions energy: -133.729 where: short stacking energy: -76.514 Base-Backbone interact. energy: 0.274 local terms energy: -94.177468 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -19.120 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: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -187.853398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.853398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.011386 (E_RNA) where: Base-Base interactions energy: -113.297 where: short stacking energy: -64.292 Base-Backbone interact. energy: -0.292 local terms energy: -74.422845 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -177.947457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.947457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.020580 (E_RNA) where: Base-Base interactions energy: -100.932 where: short stacking energy: -52.376 Base-Backbone interact. energy: 1.663 local terms energy: -78.751640 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -10.376 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: 89 Temperature: 1.350000 Total energy: -177.385111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.385111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.437532 (E_RNA) where: Base-Base interactions energy: -122.622 where: short stacking energy: -44.817 Base-Backbone interact. energy: -0.963 local terms energy: -53.852593 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: 0.165 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: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -277.904329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.904329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.501068 (E_RNA) where: Base-Base interactions energy: -164.620 where: short stacking energy: -106.779 Base-Backbone interact. energy: -0.095 local terms energy: -115.785907 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -264.971018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.971018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.971018 (E_RNA) where: Base-Base interactions energy: -160.025 where: short stacking energy: -90.313 Base-Backbone interact. energy: -0.241 local terms energy: -104.704656 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -23.647 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: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -239.014220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.014220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.022902 (E_RNA) where: Base-Base interactions energy: -147.435 where: short stacking energy: -78.771 Base-Backbone interact. energy: -0.796 local terms energy: -90.791155 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -22.017 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: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -228.889873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.889873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.380586 (E_RNA) where: Base-Base interactions energy: -138.631 where: short stacking energy: -68.610 Base-Backbone interact. energy: -0.023 local terms energy: -90.726104 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -18.226 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: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -232.467184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.467184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.926066 (E_RNA) where: Base-Base interactions energy: -141.080 where: short stacking energy: -80.291 Base-Backbone interact. energy: -0.004 local terms energy: -91.841514 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -229.803882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.803882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.044803 (E_RNA) where: Base-Base interactions energy: -125.757 where: short stacking energy: -65.499 Base-Backbone interact. energy: 0.184 local terms energy: -104.471476 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -211.796541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.796541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.153601 (E_RNA) where: Base-Base interactions energy: -125.856 where: short stacking energy: -75.992 Base-Backbone interact. energy: -0.414 local terms energy: -85.883576 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -23.984 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: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -213.720017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.720017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.967032 (E_RNA) where: Base-Base interactions energy: -132.966 where: short stacking energy: -64.447 Base-Backbone interact. energy: -0.760 local terms energy: -80.241789 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -194.536194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.536194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.357629 (E_RNA) where: Base-Base interactions energy: -118.001 where: short stacking energy: -60.609 Base-Backbone interact. energy: -0.288 local terms energy: -77.068482 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -177.155780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.155780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.562314 (E_RNA) where: Base-Base interactions energy: -105.933 where: short stacking energy: -46.128 Base-Backbone interact. energy: 0.589 local terms energy: -72.218297 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -5.701 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -270.568046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.568046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.878942 (E_RNA) where: Base-Base interactions energy: -163.555 where: short stacking energy: -92.878 Base-Backbone interact. energy: -0.174 local terms energy: -109.149960 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -256.485651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.485651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.485651 (E_RNA) where: Base-Base interactions energy: -154.897 where: short stacking energy: -90.543 Base-Backbone interact. energy: -0.191 local terms energy: -101.397834 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -24.589 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: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -258.712095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.712095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.773372 (E_RNA) where: Base-Base interactions energy: -162.447 where: short stacking energy: -87.676 Base-Backbone interact. energy: 0.310 local terms energy: -96.636424 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -232.177802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.177802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.203326 (E_RNA) where: Base-Base interactions energy: -137.683 where: short stacking energy: -63.867 Base-Backbone interact. energy: -0.393 local terms energy: -94.127814 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -15.105 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: 91 Temperature: 1.100000 Total energy: -225.418774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.418774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.441105 (E_RNA) where: Base-Base interactions energy: -129.769 where: short stacking energy: -67.956 Base-Backbone interact. energy: -0.649 local terms energy: -95.023551 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -15.955 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: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -220.305005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.305005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.305005 (E_RNA) where: Base-Base interactions energy: -131.896 where: short stacking energy: -67.808 Base-Backbone interact. energy: -0.097 local terms energy: -88.312367 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -24.371 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: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -226.137766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.137766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.162566 (E_RNA) where: Base-Base interactions energy: -127.054 where: short stacking energy: -72.878 Base-Backbone interact. energy: -0.654 local terms energy: -98.454700 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -189.252697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.252697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.255735 (E_RNA) where: Base-Base interactions energy: -106.084 where: short stacking energy: -51.748 Base-Backbone interact. energy: -0.157 local terms energy: -83.015144 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -15.306 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: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -179.309878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.309878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.429213 (E_RNA) where: Base-Base interactions energy: -101.706 where: short stacking energy: -50.579 Base-Backbone interact. energy: -0.149 local terms energy: -77.574007 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -13.905 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: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -180.946786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.946786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.502405 (E_RNA) where: Base-Base interactions energy: -102.219 where: short stacking energy: -54.399 Base-Backbone interact. energy: -0.139 local terms energy: -82.144486 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -10.055 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -265.963708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.963708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.770127 (E_RNA) where: Base-Base interactions energy: -158.219 where: short stacking energy: -103.154 Base-Backbone interact. energy: -0.002 local terms energy: -110.549723 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -263.021169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.021169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.121269 (E_RNA) where: Base-Base interactions energy: -154.567 where: short stacking energy: -87.812 Base-Backbone interact. energy: -0.098 local terms energy: -108.456140 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -26.449 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: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -262.135346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.135346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.844303 (E_RNA) where: Base-Base interactions energy: -163.458 where: short stacking energy: -95.411 Base-Backbone interact. energy: -0.554 local terms energy: -98.832044 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -247.984271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.984271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.057711 (E_RNA) where: Base-Base interactions energy: -148.150 where: short stacking energy: -86.209 Base-Backbone interact. energy: -0.621 local terms energy: -99.286522 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -23.499 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: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -226.894505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.894505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.910775 (E_RNA) where: Base-Base interactions energy: -146.518 where: short stacking energy: -86.013 Base-Backbone interact. energy: -0.035 local terms energy: -80.358497 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -21.524 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: 92 Temperature: 1.150000 Total energy: -225.975976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.975976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.986745 (E_RNA) where: Base-Base interactions energy: -137.338 where: short stacking energy: -69.852 Base-Backbone interact. energy: -0.013 local terms energy: -88.635352 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -20.340 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -191.574008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.574008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.677676 (E_RNA) where: Base-Base interactions energy: -114.692 where: short stacking energy: -52.071 Base-Backbone interact. energy: -0.369 local terms energy: -76.617365 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -202.440035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.440035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.515815 (E_RNA) where: Base-Base interactions energy: -121.991 where: short stacking energy: -59.971 Base-Backbone interact. energy: -0.106 local terms energy: -80.418548 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -12.785 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -188.805954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.805954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.226867 (E_RNA) where: Base-Base interactions energy: -106.812 where: short stacking energy: -57.236 Base-Backbone interact. energy: -0.195 local terms energy: -84.220526 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -200.547411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.547411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.031137 (E_RNA) where: Base-Base interactions energy: -119.481 where: short stacking energy: -73.347 Base-Backbone interact. energy: -0.142 local terms energy: -81.408409 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -260.463360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.463360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.700857 (E_RNA) where: Base-Base interactions energy: -161.711 where: short stacking energy: -85.276 Base-Backbone interact. energy: -0.024 local terms energy: -101.966714 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -256.095364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.095364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.095364 (E_RNA) where: Base-Base interactions energy: -156.516 where: short stacking energy: -91.264 Base-Backbone interact. energy: -0.112 local terms energy: -99.467524 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -10.300 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: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -254.924010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.924010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.924010 (E_RNA) where: Base-Base interactions energy: -154.076 where: short stacking energy: -89.227 Base-Backbone interact. energy: -0.019 local terms energy: -100.828299 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -26.005 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: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -259.136206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.136206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.296532 (E_RNA) where: Base-Base interactions energy: -161.774 where: short stacking energy: -93.864 Base-Backbone interact. energy: -0.105 local terms energy: -97.416652 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -27.935 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: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -226.963069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.963069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.121511 (E_RNA) where: Base-Base interactions energy: -128.305 where: short stacking energy: -77.015 Base-Backbone interact. energy: -0.340 local terms energy: -98.476521 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -227.925837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.925837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.925837 (E_RNA) where: Base-Base interactions energy: -139.883 where: short stacking energy: -71.729 Base-Backbone interact. energy: -0.063 local terms energy: -87.979480 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -18.558 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: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -206.879429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.879429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.923989 (E_RNA) where: Base-Base interactions energy: -121.638 where: short stacking energy: -60.965 Base-Backbone interact. energy: -0.677 local terms energy: -84.609337 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -16.048 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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -193.993013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.993013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.037704 (E_RNA) where: Base-Base interactions energy: -116.753 where: short stacking energy: -58.093 Base-Backbone interact. energy: -0.214 local terms energy: -77.071297 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -168.104730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.104730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.625252 (E_RNA) where: Base-Base interactions energy: -95.287 where: short stacking energy: -49.652 Base-Backbone interact. energy: -0.101 local terms energy: -76.236910 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -8.338 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -195.318554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.318554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.335480 (E_RNA) where: Base-Base interactions energy: -110.179 where: short stacking energy: -50.978 Base-Backbone interact. energy: -1.113 local terms energy: -84.044308 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -9.855 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: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -250.516834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.516834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.937073 (E_RNA) where: Base-Base interactions energy: -165.646 where: short stacking energy: -73.401 Base-Backbone interact. energy: -0.179 local terms energy: -88.111796 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -13.585 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -248.848356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.848356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.148381 (E_RNA) where: Base-Base interactions energy: -149.819 where: short stacking energy: -78.331 Base-Backbone interact. energy: -0.639 local terms energy: -98.690585 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -254.494741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.494741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.494741 (E_RNA) where: Base-Base interactions energy: -148.658 where: short stacking energy: -86.278 Base-Backbone interact. energy: -0.164 local terms energy: -105.672621 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -13.571 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -250.078883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.078883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.180677 (E_RNA) where: Base-Base interactions energy: -159.141 where: short stacking energy: -85.491 Base-Backbone interact. energy: -0.376 local terms energy: -90.663461 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -232.475198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.475198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.634508 (E_RNA) where: Base-Base interactions energy: -141.376 where: short stacking energy: -74.605 Base-Backbone interact. energy: 0.534 local terms energy: -91.792390 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -18.545 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: 94 Temperature: 1.150000 Total energy: -215.883982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.883982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.082525 (E_RNA) where: Base-Base interactions energy: -131.297 where: short stacking energy: -70.868 Base-Backbone interact. energy: 2.707 local terms energy: -87.492600 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -213.467553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.467553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.765362 (E_RNA) where: Base-Base interactions energy: -136.182 where: short stacking energy: -76.265 Base-Backbone interact. energy: -0.196 local terms energy: -77.387715 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -199.134560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.134560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.162842 (E_RNA) where: Base-Base interactions energy: -119.542 where: short stacking energy: -63.016 Base-Backbone interact. energy: -0.079 local terms energy: -79.541739 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -17.539 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: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -197.503166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.503166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.512968 (E_RNA) where: Base-Base interactions energy: -119.863 where: short stacking energy: -57.999 Base-Backbone interact. energy: -0.099 local terms energy: -77.550571 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -22.577 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: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -169.169264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.169264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.666568 (E_RNA) where: Base-Base interactions energy: -111.496 where: short stacking energy: -53.539 Base-Backbone interact. energy: -0.805 local terms energy: -59.365778 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -262.041604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.041604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.867989 (E_RNA) where: Base-Base interactions energy: -164.162 where: short stacking energy: -80.135 Base-Backbone interact. energy: -0.375 local terms energy: -100.331674 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 2.826 (S_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: 95 Temperature: 0.950000 Total energy: -270.114170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.114170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.124909 (E_RNA) where: Base-Base interactions energy: -165.801 where: short stacking energy: -101.432 Base-Backbone interact. energy: -0.007 local terms energy: -104.316646 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -31.358 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: 95 Temperature: 1.000000 Total energy: -232.842677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.842677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.004273 (E_RNA) where: Base-Base interactions energy: -141.320 where: short stacking energy: -76.875 Base-Backbone interact. energy: -0.147 local terms energy: -91.537663 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -18.842 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: 95 Temperature: 1.050000 Total energy: -241.516380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.516380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.551537 (E_RNA) where: Base-Base interactions energy: -146.408 where: short stacking energy: -81.955 Base-Backbone interact. energy: 0.773 local terms energy: -95.916659 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -25.929 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: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -240.456447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.456447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.600658 (E_RNA) where: Base-Base interactions energy: -149.670 where: short stacking energy: -82.495 Base-Backbone interact. energy: 0.153 local terms energy: -91.083594 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -24.501 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: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -221.903129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.903129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.903129 (E_RNA) where: Base-Base interactions energy: -133.935 where: short stacking energy: -68.463 Base-Backbone interact. energy: -0.085 local terms energy: -87.883096 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -195.791982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.791982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.121458 (E_RNA) where: Base-Base interactions energy: -113.732 where: short stacking energy: -61.696 Base-Backbone interact. energy: 0.864 local terms energy: -83.253429 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -201.835676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.835676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.905283 (E_RNA) where: Base-Base interactions energy: -122.799 where: short stacking energy: -63.577 Base-Backbone interact. energy: -0.068 local terms energy: -79.037731 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -13.320 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: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -199.342209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.342209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.585399 (E_RNA) where: Base-Base interactions energy: -116.262 where: short stacking energy: -60.430 Base-Backbone interact. energy: 0.054 local terms energy: -83.377196 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -182.233059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.233059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.974702 (E_RNA) where: Base-Base interactions energy: -112.354 where: short stacking energy: -52.327 Base-Backbone interact. energy: -0.262 local terms energy: -70.358374 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -255.469592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.469592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.469592 (E_RNA) where: Base-Base interactions energy: -153.681 where: short stacking energy: -82.835 Base-Backbone interact. energy: -0.154 local terms energy: -101.633721 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -19.498 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: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -255.191943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.191943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.600244 (E_RNA) where: Base-Base interactions energy: -153.121 where: short stacking energy: -79.822 Base-Backbone interact. energy: -0.336 local terms energy: -105.143599 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -269.433370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.433370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.479532 (E_RNA) where: Base-Base interactions energy: -160.497 where: short stacking energy: -85.383 Base-Backbone interact. energy: -0.001 local terms energy: -108.981223 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -253.572684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.572684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.584093 (E_RNA) where: Base-Base interactions energy: -163.436 where: short stacking energy: -87.867 Base-Backbone interact. energy: 1.021 local terms energy: -91.169159 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -23.960 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: 96 Temperature: 1.100000 Total energy: -234.230667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.230667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.316227 (E_RNA) where: Base-Base interactions energy: -136.807 where: short stacking energy: -79.861 Base-Backbone interact. energy: -0.055 local terms energy: -97.454550 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -20.760 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: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -252.065568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.065568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.298580 (E_RNA) where: Base-Base interactions energy: -159.417 where: short stacking energy: -86.085 Base-Backbone interact. energy: -0.010 local terms energy: -92.870913 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -28.229 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: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -213.319150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.319150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.319150 (E_RNA) where: Base-Base interactions energy: -135.944 where: short stacking energy: -72.352 Base-Backbone interact. energy: 0.182 local terms energy: -77.557464 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -202.815454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.815454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.828718 (E_RNA) where: Base-Base interactions energy: -113.856 where: short stacking energy: -52.776 Base-Backbone interact. energy: -0.411 local terms energy: -88.562352 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -193.542528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.542528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.642675 (E_RNA) where: Base-Base interactions energy: -128.989 where: short stacking energy: -60.218 Base-Backbone interact. energy: -0.775 local terms energy: -63.877816 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -9.254 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -9.710 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: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -184.277251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.277251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.293587 (E_RNA) where: Base-Base interactions energy: -117.684 where: short stacking energy: -62.250 Base-Backbone interact. energy: -0.593 local terms energy: -66.016895 where: bonds (distance) C4'-P energy: -7.508 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -267.458102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.458102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.635716 (E_RNA) where: Base-Base interactions energy: -164.490 where: short stacking energy: -94.556 Base-Backbone interact. energy: 1.016 local terms energy: -104.161822 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -24.546 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: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -271.461478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.461478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.015464 (E_RNA) where: Base-Base interactions energy: -175.527 where: short stacking energy: -102.469 Base-Backbone interact. energy: -0.086 local terms energy: -96.402552 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -228.546318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.546318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.204852 (E_RNA) where: Base-Base interactions energy: -131.505 where: short stacking energy: -72.997 Base-Backbone interact. energy: -0.656 local terms energy: -99.044167 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -241.414250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.414250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.435107 (E_RNA) where: Base-Base interactions energy: -145.623 where: short stacking energy: -71.466 Base-Backbone interact. energy: -0.116 local terms energy: -95.695399 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -17.049 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: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -218.467289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.467289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.490460 (E_RNA) where: Base-Base interactions energy: -131.219 where: short stacking energy: -68.665 Base-Backbone interact. energy: -0.158 local terms energy: -87.113341 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -18.789 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: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -235.749765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.749765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.891859 (E_RNA) where: Base-Base interactions energy: -136.226 where: short stacking energy: -80.492 Base-Backbone interact. energy: -0.459 local terms energy: -99.206589 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -209.380167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.380167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.568048 (E_RNA) where: Base-Base interactions energy: -121.190 where: short stacking energy: -68.205 Base-Backbone interact. energy: 0.038 local terms energy: -88.416389 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -18.095 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: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -222.053518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.053518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.071200 (E_RNA) where: Base-Base interactions energy: -137.197 where: short stacking energy: -74.179 Base-Backbone interact. energy: 0.626 local terms energy: -85.500174 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -176.549201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.549201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.585185 (E_RNA) where: Base-Base interactions energy: -99.421 where: short stacking energy: -44.984 Base-Backbone interact. energy: 0.048 local terms energy: -79.212269 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -9.332 Dist. restrs. and SS energy: 2.036 (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: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -175.798721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.798721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.261303 (E_RNA) where: Base-Base interactions energy: -101.851 where: short stacking energy: -54.778 Base-Backbone interact. energy: 0.056 local terms energy: -74.465543 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -13.810 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: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -268.499915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.499915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.528185 (E_RNA) where: Base-Base interactions energy: -160.648 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.020 local terms energy: -107.859903 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -28.829 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: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -270.304408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.304408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.311680 (E_RNA) where: Base-Base interactions energy: -167.820 where: short stacking energy: -100.423 Base-Backbone interact. energy: -0.715 local terms energy: -101.776662 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -242.072518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.072518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.168239 (E_RNA) where: Base-Base interactions energy: -152.145 where: short stacking energy: -73.842 Base-Backbone interact. energy: 0.247 local terms energy: -90.270224 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -16.975 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: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -229.407936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.407936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.687994 (E_RNA) where: Base-Base interactions energy: -136.720 where: short stacking energy: -73.487 Base-Backbone interact. energy: -0.205 local terms energy: -95.762850 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -262.098387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.098387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.118503 (E_RNA) where: Base-Base interactions energy: -150.477 where: short stacking energy: -89.801 Base-Backbone interact. energy: -1.074 local terms energy: -110.567903 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -26.249 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: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -207.158098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.158098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.408493 (E_RNA) where: Base-Base interactions energy: -121.693 where: short stacking energy: -66.313 Base-Backbone interact. energy: -0.246 local terms energy: -85.469352 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -14.398 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -208.729111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.729111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.729111 (E_RNA) where: Base-Base interactions energy: -123.815 where: short stacking energy: -65.505 Base-Backbone interact. energy: -0.030 local terms energy: -84.884219 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -17.328 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: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -181.733846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.733846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.818771 (E_RNA) where: Base-Base interactions energy: -110.145 where: short stacking energy: -60.225 Base-Backbone interact. energy: 0.060 local terms energy: -71.733100 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -7.850 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: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -183.717259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.717259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.590357 (E_RNA) where: Base-Base interactions energy: -112.039 where: short stacking energy: -54.959 Base-Backbone interact. energy: -0.335 local terms energy: -73.215612 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -16.058 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -172.174032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.174032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.071952 (E_RNA) where: Base-Base interactions energy: -106.702 where: short stacking energy: -53.829 Base-Backbone interact. energy: -0.360 local terms energy: -69.009496 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -11.675 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -281.875547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.875547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.915335 (E_RNA) where: Base-Base interactions energy: -177.106 where: short stacking energy: -95.875 Base-Backbone interact. energy: -0.008 local terms energy: -104.800894 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -26.969 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: 99 Temperature: 0.950000 Total energy: -267.249905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.249905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.249905 (E_RNA) where: Base-Base interactions energy: -160.065 where: short stacking energy: -87.025 Base-Backbone interact. energy: -0.044 local terms energy: -107.140714 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -244.120515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.120515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.148532 (E_RNA) where: Base-Base interactions energy: -147.057 where: short stacking energy: -69.634 Base-Backbone interact. energy: -0.908 local terms energy: -96.183332 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -232.277811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.277811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.577539 (E_RNA) where: Base-Base interactions energy: -148.811 where: short stacking energy: -75.931 Base-Backbone interact. energy: 1.807 local terms energy: -88.573278 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -237.763166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.763166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.013010 (E_RNA) where: Base-Base interactions energy: -139.242 where: short stacking energy: -77.355 Base-Backbone interact. energy: -0.007 local terms energy: -98.763916 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -22.755 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: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -207.108836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.108836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.294992 (E_RNA) where: Base-Base interactions energy: -120.413 where: short stacking energy: -67.259 Base-Backbone interact. energy: -0.348 local terms energy: -86.534399 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -211.802934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.802934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.812964 (E_RNA) where: Base-Base interactions energy: -131.138 where: short stacking energy: -65.011 Base-Backbone interact. energy: -0.328 local terms energy: -80.347296 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -16.762 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: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -200.946796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.946796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.982488 (E_RNA) where: Base-Base interactions energy: -114.233 where: short stacking energy: -65.198 Base-Backbone interact. energy: 0.639 local terms energy: -87.388707 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -174.963076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.963076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.244023 (E_RNA) where: Base-Base interactions energy: -111.110 where: short stacking energy: -62.249 Base-Backbone interact. energy: -1.320 local terms energy: -64.813738 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -11.940 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -180.210068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.210068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.408550 (E_RNA) where: Base-Base interactions energy: -99.936 where: short stacking energy: -45.201 Base-Backbone interact. energy: -0.032 local terms energy: -80.440314 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -13.166 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: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -289.623194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.623194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.624491 (E_RNA) where: Base-Base interactions energy: -181.524 where: short stacking energy: -94.202 Base-Backbone interact. energy: -1.430 local terms energy: -106.670302 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -31.811 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: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -256.516442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.516442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.573427 (E_RNA) where: Base-Base interactions energy: -149.260 where: short stacking energy: -81.368 Base-Backbone interact. energy: -0.068 local terms energy: -107.245105 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -233.867895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.867895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.889299 (E_RNA) where: Base-Base interactions energy: -153.379 where: short stacking energy: -72.643 Base-Backbone interact. energy: -0.478 local terms energy: -80.032736 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -13.338 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: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -226.645079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.645079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.831416 (E_RNA) where: Base-Base interactions energy: -136.415 where: short stacking energy: -82.063 Base-Backbone interact. energy: -0.605 local terms energy: -91.810805 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -223.747366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.747366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.016492 (E_RNA) where: Base-Base interactions energy: -140.361 where: short stacking energy: -84.912 Base-Backbone interact. energy: -0.072 local terms energy: -88.583424 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -219.003790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.003790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.006850 (E_RNA) where: Base-Base interactions energy: -136.351 where: short stacking energy: -80.905 Base-Backbone interact. energy: -0.210 local terms energy: -82.446369 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -17.175 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: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -216.513030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.513030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.558156 (E_RNA) where: Base-Base interactions energy: -123.334 where: short stacking energy: -59.707 Base-Backbone interact. energy: -1.333 local terms energy: -91.891869 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -16.917 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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -209.933697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.933697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.263456 (E_RNA) where: Base-Base interactions energy: -126.230 where: short stacking energy: -69.978 Base-Backbone interact. energy: -0.620 local terms energy: -83.413258 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -17.626 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -191.530417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.530417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.638147 (E_RNA) where: Base-Base interactions energy: -114.856 where: short stacking energy: -67.747 Base-Backbone interact. energy: 0.057 local terms energy: -76.838486 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -14.715 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: 100 Temperature: 1.350000 Total energy: -175.312330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.312330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.558640 (E_RNA) where: Base-Base interactions energy: -97.831 where: short stacking energy: -51.318 Base-Backbone interact. energy: -1.985 local terms energy: -79.742068 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -12.017 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: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -272.833156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.833156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.956699 (E_RNA) where: Base-Base interactions energy: -167.415 where: short stacking energy: -100.787 Base-Backbone interact. energy: 0.165 local terms energy: -105.707348 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -281.700407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.700407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.710605 (E_RNA) where: Base-Base interactions energy: -179.096 where: short stacking energy: -105.596 Base-Backbone interact. energy: -0.005 local terms energy: -102.608957 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -27.066 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: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -246.589446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.589446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.600327 (E_RNA) where: Base-Base interactions energy: -154.193 where: short stacking energy: -76.572 Base-Backbone interact. energy: -0.195 local terms energy: -92.212545 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -239.692386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.692386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.833716 (E_RNA) where: Base-Base interactions energy: -153.257 where: short stacking energy: -86.947 Base-Backbone interact. energy: -0.012 local terms energy: -89.564531 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -17.181 Dist. restrs. and SS energy: 3.141 (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: 101 Temperature: 1.100000 Total energy: -219.619304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.619304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.204488 (E_RNA) where: Base-Base interactions energy: -137.296 where: short stacking energy: -77.633 Base-Backbone interact. energy: -0.661 local terms energy: -84.247471 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -217.548880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.548880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.570223 (E_RNA) where: Base-Base interactions energy: -135.941 where: short stacking energy: -79.105 Base-Backbone interact. energy: -0.120 local terms energy: -81.508706 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -207.407836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.407836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.420200 (E_RNA) where: Base-Base interactions energy: -129.239 where: short stacking energy: -64.101 Base-Backbone interact. energy: 0.671 local terms energy: -78.851849 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -14.335 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: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -196.324605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.324605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.532936 (E_RNA) where: Base-Base interactions energy: -107.308 where: short stacking energy: -58.723 Base-Backbone interact. energy: 0.877 local terms energy: -90.102341 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -13.070 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: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -187.336580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.336580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.377147 (E_RNA) where: Base-Base interactions energy: -117.837 where: short stacking energy: -59.015 Base-Backbone interact. energy: -0.935 local terms energy: -68.604881 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -8.176 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: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -164.270448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.270448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.289569 (E_RNA) where: Base-Base interactions energy: -98.043 where: short stacking energy: -56.505 Base-Backbone interact. energy: -0.221 local terms energy: -68.026230 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -13.067 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -287.929434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.929434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.992844 (E_RNA) where: Base-Base interactions energy: -184.005 where: short stacking energy: -103.144 Base-Backbone interact. energy: -0.007 local terms energy: -103.980887 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -25.537 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: 102 Temperature: 0.950000 Total energy: -270.954627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.954627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.121038 (E_RNA) where: Base-Base interactions energy: -166.520 where: short stacking energy: -93.264 Base-Backbone interact. energy: -0.167 local terms energy: -104.433773 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -25.372 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: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -257.230537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.230537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.948031 (E_RNA) where: Base-Base interactions energy: -154.544 where: short stacking energy: -90.657 Base-Backbone interact. energy: -1.475 local terms energy: -103.929442 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -233.996168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.996168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.002842 (E_RNA) where: Base-Base interactions energy: -147.754 where: short stacking energy: -71.366 Base-Backbone interact. energy: 0.956 local terms energy: -87.204871 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -16.857 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: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -222.702739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.702739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.702739 (E_RNA) where: Base-Base interactions energy: -139.872 where: short stacking energy: -82.628 Base-Backbone interact. energy: -0.095 local terms energy: -82.735008 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -10.323 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -19.889 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: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -221.517889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.517889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.180177 (E_RNA) where: Base-Base interactions energy: -133.871 where: short stacking energy: -77.951 Base-Backbone interact. energy: -0.018 local terms energy: -90.291273 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -197.792598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.792598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.814058 (E_RNA) where: Base-Base interactions energy: -121.900 where: short stacking energy: -59.227 Base-Backbone interact. energy: -0.167 local terms energy: -75.746488 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -221.858508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.858508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.858508 (E_RNA) where: Base-Base interactions energy: -139.994 where: short stacking energy: -71.141 Base-Backbone interact. energy: -0.562 local terms energy: -81.302500 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -196.058118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.058118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.072501 (E_RNA) where: Base-Base interactions energy: -114.988 where: short stacking energy: -57.638 Base-Backbone interact. energy: -0.319 local terms energy: -80.765467 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -15.736 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: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -177.557057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.557057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.723529 (E_RNA) where: Base-Base interactions energy: -108.827 where: short stacking energy: -53.918 Base-Backbone interact. energy: -0.390 local terms energy: -68.506712 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -7.842 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: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -280.121046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.121046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.200545 (E_RNA) where: Base-Base interactions energy: -166.879 where: short stacking energy: -100.021 Base-Backbone interact. energy: -0.009 local terms energy: -113.312313 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -27.690 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: 103 Temperature: 0.950000 Total energy: -270.635125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.635125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.635125 (E_RNA) where: Base-Base interactions energy: -159.314 where: short stacking energy: -95.195 Base-Backbone interact. energy: -0.037 local terms energy: -111.283544 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -225.994802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.994802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.232232 (E_RNA) where: Base-Base interactions energy: -124.080 where: short stacking energy: -71.639 Base-Backbone interact. energy: -0.291 local terms energy: -103.861931 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -223.561179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.561179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.898237 (E_RNA) where: Base-Base interactions energy: -129.095 where: short stacking energy: -74.964 Base-Backbone interact. energy: -0.271 local terms energy: -94.532551 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -228.887486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.887486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.893334 (E_RNA) where: Base-Base interactions energy: -149.107 where: short stacking energy: -73.591 Base-Backbone interact. energy: 0.632 local terms energy: -80.418420 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -13.392 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: 103 Temperature: 1.150000 Total energy: -205.755563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.755563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.773933 (E_RNA) where: Base-Base interactions energy: -128.880 where: short stacking energy: -61.071 Base-Backbone interact. energy: -0.159 local terms energy: -79.734832 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -202.224664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.224664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.218916 (E_RNA) where: Base-Base interactions energy: -118.207 where: short stacking energy: -63.711 Base-Backbone interact. energy: -0.707 local terms energy: -86.304539 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -220.258868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.258868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.315803 (E_RNA) where: Base-Base interactions energy: -136.951 where: short stacking energy: -68.540 Base-Backbone interact. energy: -0.124 local terms energy: -83.240393 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -19.627 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: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -185.223042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.223042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.284402 (E_RNA) where: Base-Base interactions energy: -117.449 where: short stacking energy: -54.198 Base-Backbone interact. energy: -0.208 local terms energy: -67.627297 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -7.773 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -173.553242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.553242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.699403 (E_RNA) where: Base-Base interactions energy: -96.688 where: short stacking energy: -49.354 Base-Backbone interact. energy: 0.408 local terms energy: -77.419378 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -7.470 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: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -282.409765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.409765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.485959 (E_RNA) where: Base-Base interactions energy: -170.978 where: short stacking energy: -101.735 Base-Backbone interact. energy: -0.096 local terms energy: -111.411868 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -32.494 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: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -254.705835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.705835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.710182 (E_RNA) where: Base-Base interactions energy: -155.948 where: short stacking energy: -86.665 Base-Backbone interact. energy: -0.019 local terms energy: -98.742750 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -23.586 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -228.437833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.437833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.259887 (E_RNA) where: Base-Base interactions energy: -126.096 where: short stacking energy: -72.759 Base-Backbone interact. energy: -0.028 local terms energy: -104.135864 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -233.477209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.477209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.633717 (E_RNA) where: Base-Base interactions energy: -149.213 where: short stacking energy: -71.944 Base-Backbone interact. energy: -0.096 local terms energy: -84.324857 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -17.368 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: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -216.417938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.417938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.596155 (E_RNA) where: Base-Base interactions energy: -135.189 where: short stacking energy: -66.599 Base-Backbone interact. energy: -0.914 local terms energy: -80.493198 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -12.830 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -234.005197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.005197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.096320 (E_RNA) where: Base-Base interactions energy: -152.141 where: short stacking energy: -93.530 Base-Backbone interact. energy: -0.266 local terms energy: -81.689247 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -11.570 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -209.409648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.409648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.636424 (E_RNA) where: Base-Base interactions energy: -118.108 where: short stacking energy: -63.116 Base-Backbone interact. energy: -0.039 local terms energy: -93.489689 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -186.367567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.367567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.265471 (E_RNA) where: Base-Base interactions energy: -108.533 where: short stacking energy: -55.403 Base-Backbone interact. energy: -0.047 local terms energy: -79.686003 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 1.898 (S_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: 104 Temperature: 1.300000 Total energy: -183.162105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.162105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.336977 (E_RNA) where: Base-Base interactions energy: -97.135 where: short stacking energy: -55.811 Base-Backbone interact. energy: -0.761 local terms energy: -85.440361 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -172.595411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.595411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.595411 (E_RNA) where: Base-Base interactions energy: -97.205 where: short stacking energy: -45.437 Base-Backbone interact. energy: 0.666 local terms energy: -76.056063 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -15.067 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: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -272.623732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.623732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.692262 (E_RNA) where: Base-Base interactions energy: -165.849 where: short stacking energy: -95.725 Base-Backbone interact. energy: -0.048 local terms energy: -106.795871 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -283.342126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.342126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.513146 (E_RNA) where: Base-Base interactions energy: -176.810 where: short stacking energy: -100.967 Base-Backbone interact. energy: -0.827 local terms energy: -105.876554 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -29.342 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: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -224.651831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.651831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.273782 (E_RNA) where: Base-Base interactions energy: -140.280 where: short stacking energy: -81.311 Base-Backbone interact. energy: -0.007 local terms energy: -86.986362 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -243.558727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.558727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.558727 (E_RNA) where: Base-Base interactions energy: -144.751 where: short stacking energy: -83.829 Base-Backbone interact. energy: -0.702 local terms energy: -98.106314 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -208.092533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.092533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.160509 (E_RNA) where: Base-Base interactions energy: -118.575 where: short stacking energy: -61.993 Base-Backbone interact. energy: -0.380 local terms energy: -89.205119 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -14.434 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: 105 Temperature: 1.150000 Total energy: -208.602484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.602484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.660967 (E_RNA) where: Base-Base interactions energy: -130.687 where: short stacking energy: -60.619 Base-Backbone interact. energy: -0.671 local terms energy: -79.302500 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -228.670348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.670348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.682994 (E_RNA) where: Base-Base interactions energy: -142.777 where: short stacking energy: -75.866 Base-Backbone interact. energy: -0.296 local terms energy: -85.610155 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -21.685 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: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -193.492568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.492568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.522599 (E_RNA) where: Base-Base interactions energy: -108.378 where: short stacking energy: -45.495 Base-Backbone interact. energy: 0.629 local terms energy: -85.773945 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -9.670 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: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -148.299871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.299871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.349025 (E_RNA) where: Base-Base interactions energy: -89.442 where: short stacking energy: -32.130 Base-Backbone interact. energy: -0.785 local terms energy: -58.121328 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -164.616266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.616266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.618716 (E_RNA) where: Base-Base interactions energy: -97.199 where: short stacking energy: -42.545 Base-Backbone interact. energy: -0.557 local terms energy: -66.863152 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: 3.262 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: 106 Temperature: 0.900000 Total energy: -282.276811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.276811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.307088 (E_RNA) where: Base-Base interactions energy: -172.002 where: short stacking energy: -100.153 Base-Backbone interact. energy: -0.014 local terms energy: -110.291078 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -255.375091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.375091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.781583 (E_RNA) where: Base-Base interactions energy: -159.567 where: short stacking energy: -86.147 Base-Backbone interact. energy: -0.372 local terms energy: -95.842116 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -250.755852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.755852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.805000 (E_RNA) where: Base-Base interactions energy: -151.889 where: short stacking energy: -85.895 Base-Backbone interact. energy: -0.089 local terms energy: -98.827590 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -26.195 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -217.949368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.949368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.441928 (E_RNA) where: Base-Base interactions energy: -129.121 where: short stacking energy: -74.985 Base-Backbone interact. energy: -0.045 local terms energy: -91.275498 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -201.179012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.179012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.907950 (E_RNA) where: Base-Base interactions energy: -128.879 where: short stacking energy: -65.459 Base-Backbone interact. energy: -0.798 local terms energy: -74.231697 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -8.005 Dist. restrs. and SS energy: 2.729 (S_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: -211.039249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.039249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.311546 (E_RNA) where: Base-Base interactions energy: -132.728 where: short stacking energy: -63.566 Base-Backbone interact. energy: -0.067 local terms energy: -78.515942 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -206.835132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.835132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.911205 (E_RNA) where: Base-Base interactions energy: -117.510 where: short stacking energy: -60.464 Base-Backbone interact. energy: -0.108 local terms energy: -89.293219 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -12.411 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: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -214.651952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.651952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.678027 (E_RNA) where: Base-Base interactions energy: -126.172 where: short stacking energy: -73.824 Base-Backbone interact. energy: -0.013 local terms energy: -88.492180 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -21.632 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: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -172.221163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.221163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.140107 (E_RNA) where: Base-Base interactions energy: -102.411 where: short stacking energy: -41.273 Base-Backbone interact. energy: -0.403 local terms energy: -72.326604 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -7.359 Dist. restrs. and SS energy: 2.919 (S_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: 106 Temperature: 1.350000 Total energy: -169.105731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.105731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.105731 (E_RNA) where: Base-Base interactions energy: -97.251 where: short stacking energy: -47.055 Base-Backbone interact. energy: -1.051 local terms energy: -70.803712 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -6.003 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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -282.657941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.657941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.657941 (E_RNA) where: Base-Base interactions energy: -176.701 where: short stacking energy: -98.049 Base-Backbone interact. energy: 0.293 local terms energy: -106.249637 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -29.128 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: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -262.872473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.872473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.878518 (E_RNA) where: Base-Base interactions energy: -154.011 where: short stacking energy: -81.549 Base-Backbone interact. energy: 0.357 local terms energy: -109.224557 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -22.900 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: 107 Temperature: 1.000000 Total energy: -251.262582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.262582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.323220 (E_RNA) where: Base-Base interactions energy: -152.468 where: short stacking energy: -81.193 Base-Backbone interact. energy: -0.646 local terms energy: -98.209039 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -204.302784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.302784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.883583 (E_RNA) where: Base-Base interactions energy: -119.326 where: short stacking energy: -67.666 Base-Backbone interact. energy: -0.272 local terms energy: -87.286448 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -213.235473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.235473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.309475 (E_RNA) where: Base-Base interactions energy: -124.358 where: short stacking energy: -73.400 Base-Backbone interact. energy: -0.577 local terms energy: -91.374573 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 3.074 (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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -233.227419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.227419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.562808 (E_RNA) where: Base-Base interactions energy: -141.354 where: short stacking energy: -77.242 Base-Backbone interact. energy: -0.001 local terms energy: -92.207828 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -202.124719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.124719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.303889 (E_RNA) where: Base-Base interactions energy: -115.139 where: short stacking energy: -62.835 Base-Backbone interact. energy: -0.487 local terms energy: -86.677384 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -191.686582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.686582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.406305 (E_RNA) where: Base-Base interactions energy: -121.395 where: short stacking energy: -54.729 Base-Backbone interact. energy: -0.554 local terms energy: -72.456968 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -190.038694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.038694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.093886 (E_RNA) where: Base-Base interactions energy: -114.670 where: short stacking energy: -61.101 Base-Backbone interact. energy: -0.071 local terms energy: -75.353201 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -7.324 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: 107 Temperature: 1.350000 Total energy: -171.648926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.648926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.699688 (E_RNA) where: Base-Base interactions energy: -105.165 where: short stacking energy: -41.510 Base-Backbone interact. energy: -0.648 local terms energy: -65.886567 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -3.270 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -267.827846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.827846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.892307 (E_RNA) where: Base-Base interactions energy: -164.486 where: short stacking energy: -97.502 Base-Backbone interact. energy: -0.151 local terms energy: -103.255008 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -275.540956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.540956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.546900 (E_RNA) where: Base-Base interactions energy: -166.281 where: short stacking energy: -99.722 Base-Backbone interact. energy: 1.070 local terms energy: -110.336534 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -29.747 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: 108 Temperature: 1.000000 Total energy: -257.257449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.257449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.257449 (E_RNA) where: Base-Base interactions energy: -154.151 where: short stacking energy: -82.553 Base-Backbone interact. energy: -0.026 local terms energy: -103.080002 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -24.869 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: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -215.059337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.059337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.570892 (E_RNA) where: Base-Base interactions energy: -129.231 where: short stacking energy: -78.217 Base-Backbone interact. energy: -1.093 local terms energy: -88.246713 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -16.496 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -241.316448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.316448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.513326 (E_RNA) where: Base-Base interactions energy: -151.904 where: short stacking energy: -84.014 Base-Backbone interact. energy: -0.296 local terms energy: -89.313377 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -198.062961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.062961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.431268 (E_RNA) where: Base-Base interactions energy: -124.791 where: short stacking energy: -67.925 Base-Backbone interact. energy: 1.070 local terms energy: -76.709852 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -11.032 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -203.775183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.775183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.708063 (E_RNA) where: Base-Base interactions energy: -131.115 where: short stacking energy: -58.341 Base-Backbone interact. energy: -0.344 local terms energy: -75.248929 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -8.383 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -190.772991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.772991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.011738 (E_RNA) where: Base-Base interactions energy: -107.480 where: short stacking energy: -49.189 Base-Backbone interact. energy: -0.111 local terms energy: -83.420656 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -10.945 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: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -196.090809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.090809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.144181 (E_RNA) where: Base-Base interactions energy: -117.139 where: short stacking energy: -51.667 Base-Backbone interact. energy: 2.125 local terms energy: -81.130136 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -13.246 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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -155.419879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.419879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.584507 (E_RNA) where: Base-Base interactions energy: -94.470 where: short stacking energy: -43.495 Base-Backbone interact. energy: -0.252 local terms energy: -60.862898 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -5.488 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: 109 Temperature: 0.900000 Total energy: -273.217144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.217144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.217144 (E_RNA) where: Base-Base interactions energy: -164.584 where: short stacking energy: -94.759 Base-Backbone interact. energy: -0.240 local terms energy: -108.393079 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -273.803252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.803252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.910026 (E_RNA) where: Base-Base interactions energy: -168.004 where: short stacking energy: -97.003 Base-Backbone interact. energy: -0.311 local terms energy: -105.595133 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -243.681226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.681226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.032835 (E_RNA) where: Base-Base interactions energy: -142.776 where: short stacking energy: -76.818 Base-Backbone interact. energy: -0.019 local terms energy: -101.237385 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -26.520 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: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -241.862227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.862227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.891066 (E_RNA) where: Base-Base interactions energy: -144.582 where: short stacking energy: -87.744 Base-Backbone interact. energy: -0.635 local terms energy: -96.674219 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -223.205352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.205352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.453772 (E_RNA) where: Base-Base interactions energy: -142.875 where: short stacking energy: -71.512 Base-Backbone interact. energy: -0.171 local terms energy: -83.407423 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -209.434531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.434531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.857813 (E_RNA) where: Base-Base interactions energy: -120.347 where: short stacking energy: -61.587 Base-Backbone interact. energy: -0.772 local terms energy: -90.739120 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -184.258586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.258586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.476143 (E_RNA) where: Base-Base interactions energy: -110.441 where: short stacking energy: -60.527 Base-Backbone interact. energy: -0.410 local terms energy: -75.625184 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -11.562 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -208.037559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.037559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.037559 (E_RNA) where: Base-Base interactions energy: -124.190 where: short stacking energy: -56.959 Base-Backbone interact. energy: 0.840 local terms energy: -84.687423 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -14.747 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: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -191.297200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.297200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.430069 (E_RNA) where: Base-Base interactions energy: -104.714 where: short stacking energy: -53.867 Base-Backbone interact. energy: -0.269 local terms energy: -86.446823 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -12.487 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: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -166.048931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.048931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.309153 (E_RNA) where: Base-Base interactions energy: -94.209 where: short stacking energy: -41.661 Base-Backbone interact. energy: 0.093 local terms energy: -72.193037 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -9.929 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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -287.255648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.255648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.391350 (E_RNA) where: Base-Base interactions energy: -171.694 where: short stacking energy: -100.583 Base-Backbone interact. energy: -0.000 local terms energy: -115.697015 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -271.170181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.170181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.217737 (E_RNA) where: Base-Base interactions energy: -162.812 where: short stacking energy: -90.374 Base-Backbone interact. energy: 0.029 local terms energy: -108.434264 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -29.292 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: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -263.131218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.131218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.182515 (E_RNA) where: Base-Base interactions energy: -152.941 where: short stacking energy: -94.227 Base-Backbone interact. energy: -0.770 local terms energy: -109.471916 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -26.861 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: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -229.426614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.426614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.475790 (E_RNA) where: Base-Base interactions energy: -138.159 where: short stacking energy: -68.395 Base-Backbone interact. energy: 0.765 local terms energy: -92.082724 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -13.817 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: 110 Temperature: 1.100000 Total energy: -225.351090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.351090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.758819 (E_RNA) where: Base-Base interactions energy: -138.484 where: short stacking energy: -80.880 Base-Backbone interact. energy: -0.040 local terms energy: -89.234303 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -209.608485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.608485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.792825 (E_RNA) where: Base-Base interactions energy: -123.091 where: short stacking energy: -60.572 Base-Backbone interact. energy: -0.378 local terms energy: -86.323603 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -226.768193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.768193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.140726 (E_RNA) where: Base-Base interactions energy: -136.647 where: short stacking energy: -74.062 Base-Backbone interact. energy: -0.363 local terms energy: -90.130239 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -19.884 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: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -185.178830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.178830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.912881 (E_RNA) where: Base-Base interactions energy: -116.239 where: short stacking energy: -64.025 Base-Backbone interact. energy: -0.024 local terms energy: -71.649457 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -10.885 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -199.439102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.439102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.463208 (E_RNA) where: Base-Base interactions energy: -118.648 where: short stacking energy: -59.735 Base-Backbone interact. energy: -0.859 local terms energy: -79.956550 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -12.987 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: 110 Temperature: 1.350000 Total energy: -176.627589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.627589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.638926 (E_RNA) where: Base-Base interactions energy: -106.385 where: short stacking energy: -49.733 Base-Backbone interact. energy: -0.491 local terms energy: -69.763236 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -9.048 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: 111 Temperature: 0.900000 Total energy: -277.654760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.654760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.672106 (E_RNA) where: Base-Base interactions energy: -171.374 where: short stacking energy: -90.144 Base-Backbone interact. energy: 2.243 local terms energy: -108.540735 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -24.476 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: 111 Temperature: 0.950000 Total energy: -266.541728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.541728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.604865 (E_RNA) where: Base-Base interactions energy: -166.672 where: short stacking energy: -103.125 Base-Backbone interact. energy: -0.129 local terms energy: -99.803320 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -30.522 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: 111 Temperature: 1.000000 Total energy: -265.929999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.929999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.958591 (E_RNA) where: Base-Base interactions energy: -162.213 where: short stacking energy: -90.959 Base-Backbone interact. energy: -0.100 local terms energy: -103.645391 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -26.354 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: 111 Temperature: 1.050000 Total energy: -212.211111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.211111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.404138 (E_RNA) where: Base-Base interactions energy: -131.912 where: short stacking energy: -80.335 Base-Backbone interact. energy: -0.160 local terms energy: -82.331684 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -241.924475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.924475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.925601 (E_RNA) where: Base-Base interactions energy: -145.314 where: short stacking energy: -79.678 Base-Backbone interact. energy: -0.030 local terms energy: -96.581596 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -230.048013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.048013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.494674 (E_RNA) where: Base-Base interactions energy: -144.362 where: short stacking energy: -83.240 Base-Backbone interact. energy: -0.082 local terms energy: -86.051458 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -223.650576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.650576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.873511 (E_RNA) where: Base-Base interactions energy: -127.382 where: short stacking energy: -64.832 Base-Backbone interact. energy: -0.274 local terms energy: -96.217135 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -186.926126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.926126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.961362 (E_RNA) where: Base-Base interactions energy: -116.708 where: short stacking energy: -65.837 Base-Backbone interact. energy: 0.233 local terms energy: -70.486237 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -13.337 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -167.450088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.450088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.987035 (E_RNA) where: Base-Base interactions energy: -97.165 where: short stacking energy: -49.290 Base-Backbone interact. energy: -0.643 local terms energy: -72.179324 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -182.481224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.481224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.938767 (E_RNA) where: Base-Base interactions energy: -115.191 where: short stacking energy: -56.182 Base-Backbone interact. energy: -0.318 local terms energy: -67.429960 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -5.946 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -279.216500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.216500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.546609 (E_RNA) where: Base-Base interactions energy: -168.761 where: short stacking energy: -96.595 Base-Backbone interact. energy: -0.034 local terms energy: -110.751078 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -27.463 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -251.923176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.923176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.957335 (E_RNA) where: Base-Base interactions energy: -158.020 where: short stacking energy: -91.063 Base-Backbone interact. energy: -0.035 local terms energy: -93.902345 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -22.739 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: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -235.105699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.105699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.149265 (E_RNA) where: Base-Base interactions energy: -140.289 where: short stacking energy: -80.542 Base-Backbone interact. energy: -0.587 local terms energy: -97.272796 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -244.487221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.487221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.565395 (E_RNA) where: Base-Base interactions energy: -150.690 where: short stacking energy: -81.465 Base-Backbone interact. energy: -0.018 local terms energy: -93.856835 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -230.231078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.231078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.272261 (E_RNA) where: Base-Base interactions energy: -137.636 where: short stacking energy: -82.111 Base-Backbone interact. energy: -0.269 local terms energy: -92.366901 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -216.173375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.173375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.173375 (E_RNA) where: Base-Base interactions energy: -131.212 where: short stacking energy: -65.842 Base-Backbone interact. energy: 0.761 local terms energy: -85.722498 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -13.290 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -217.339928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.339928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.721717 (E_RNA) where: Base-Base interactions energy: -125.367 where: short stacking energy: -75.863 Base-Backbone interact. energy: 0.361 local terms energy: -92.715668 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -196.269408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.269408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.428717 (E_RNA) where: Base-Base interactions energy: -127.901 where: short stacking energy: -53.776 Base-Backbone interact. energy: -0.857 local terms energy: -67.671436 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -11.019 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -198.203835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.203835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.294355 (E_RNA) where: Base-Base interactions energy: -123.640 where: short stacking energy: -56.226 Base-Backbone interact. energy: -0.473 local terms energy: -74.181351 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -174.161614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.161614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.212355 (E_RNA) where: Base-Base interactions energy: -108.088 where: short stacking energy: -53.098 Base-Backbone interact. energy: -0.725 local terms energy: -67.398840 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -271.781453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.781453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.892096 (E_RNA) where: Base-Base interactions energy: -164.740 where: short stacking energy: -100.380 Base-Backbone interact. energy: -0.343 local terms energy: -106.809506 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -30.817 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: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -239.464802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.464802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.464802 (E_RNA) where: Base-Base interactions energy: -143.863 where: short stacking energy: -70.118 Base-Backbone interact. energy: -0.736 local terms energy: -94.866244 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: -0.000 (S_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: 113 Temperature: 1.000000 Total energy: -257.446432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.446432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.539513 (E_RNA) where: Base-Base interactions energy: -156.700 where: short stacking energy: -92.087 Base-Backbone interact. energy: 1.209 local terms energy: -102.048467 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -28.899 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: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -235.971908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.971908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.972205 (E_RNA) where: Base-Base interactions energy: -137.384 where: short stacking energy: -71.547 Base-Backbone interact. energy: -0.220 local terms energy: -98.368166 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -22.260 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: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -228.431476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.431476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.456655 (E_RNA) where: Base-Base interactions energy: -132.514 where: short stacking energy: -74.806 Base-Backbone interact. energy: -0.024 local terms energy: -95.918590 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -21.599 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: 113 Temperature: 1.150000 Total energy: -206.578890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.578890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.579629 (E_RNA) where: Base-Base interactions energy: -129.306 where: short stacking energy: -71.566 Base-Backbone interact. energy: 0.351 local terms energy: -77.624596 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -17.886 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: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -220.886426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.886426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.019781 (E_RNA) where: Base-Base interactions energy: -142.856 where: short stacking energy: -66.146 Base-Backbone interact. energy: -0.727 local terms energy: -77.436852 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -12.058 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -202.943419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.943419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.030830 (E_RNA) where: Base-Base interactions energy: -125.583 where: short stacking energy: -62.497 Base-Backbone interact. energy: -0.613 local terms energy: -76.834625 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -189.899163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.899163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.051798 (E_RNA) where: Base-Base interactions energy: -120.240 where: short stacking energy: -59.095 Base-Backbone interact. energy: 1.511 local terms energy: -71.322718 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -3.900 tors. eta vs tors. theta energy: -11.355 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: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -177.670697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.670697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.670697 (E_RNA) where: Base-Base interactions energy: -111.932 where: short stacking energy: -63.388 Base-Backbone interact. energy: 0.497 local terms energy: -66.235673 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -6.065 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -10.481 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: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -281.685100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.685100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.811103 (E_RNA) where: Base-Base interactions energy: -170.895 where: short stacking energy: -95.517 Base-Backbone interact. energy: -0.005 local terms energy: -110.910492 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -237.983365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.983365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.035860 (E_RNA) where: Base-Base interactions energy: -137.763 where: short stacking energy: -74.256 Base-Backbone interact. energy: -0.487 local terms energy: -99.785876 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -16.370 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: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -266.785742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.785742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.822467 (E_RNA) where: Base-Base interactions energy: -172.199 where: short stacking energy: -96.938 Base-Backbone interact. energy: -0.165 local terms energy: -94.458662 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -244.656115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.656115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.847833 (E_RNA) where: Base-Base interactions energy: -139.262 where: short stacking energy: -83.111 Base-Backbone interact. energy: 0.434 local terms energy: -106.020086 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -229.044285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.044285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.503232 (E_RNA) where: Base-Base interactions energy: -137.401 where: short stacking energy: -70.800 Base-Backbone interact. energy: 0.402 local terms energy: -92.504226 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -229.478151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.478151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.478151 (E_RNA) where: Base-Base interactions energy: -138.007 where: short stacking energy: -65.142 Base-Backbone interact. energy: 1.144 local terms energy: -92.615421 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -20.617 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: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -185.984599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.984599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.191229 (E_RNA) where: Base-Base interactions energy: -116.248 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.505 local terms energy: -72.437697 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -12.054 Dist. restrs. and SS energy: 3.207 (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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -205.402578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.402578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.554218 (E_RNA) where: Base-Base interactions energy: -120.397 where: short stacking energy: -55.123 Base-Backbone interact. energy: -0.503 local terms energy: -84.654013 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -175.808318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.808318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.886251 (E_RNA) where: Base-Base interactions energy: -93.939 where: short stacking energy: -54.245 Base-Backbone interact. energy: -0.156 local terms energy: -81.791196 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -8.286 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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -178.455062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.455062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.743661 (E_RNA) where: Base-Base interactions energy: -105.663 where: short stacking energy: -57.893 Base-Backbone interact. energy: -0.131 local terms energy: -74.949562 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -11.558 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -286.253999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.253999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.253999 (E_RNA) where: Base-Base interactions energy: -179.591 where: short stacking energy: -97.445 Base-Backbone interact. energy: -0.246 local terms energy: -106.417217 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -279.898261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.898261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.042750 (E_RNA) where: Base-Base interactions energy: -175.606 where: short stacking energy: -96.595 Base-Backbone interact. energy: -0.579 local terms energy: -103.858232 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -30.608 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: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -244.611668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.611668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.700283 (E_RNA) where: Base-Base interactions energy: -137.273 where: short stacking energy: -79.881 Base-Backbone interact. energy: -0.030 local terms energy: -107.397103 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -239.101243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.101243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.409095 (E_RNA) where: Base-Base interactions energy: -145.396 where: short stacking energy: -71.251 Base-Backbone interact. energy: -0.210 local terms energy: -93.802656 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -235.933297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.933297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.133429 (E_RNA) where: Base-Base interactions energy: -140.155 where: short stacking energy: -71.451 Base-Backbone interact. energy: -0.091 local terms energy: -99.887614 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -203.359705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.359705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.491472 (E_RNA) where: Base-Base interactions energy: -125.148 where: short stacking energy: -63.536 Base-Backbone interact. energy: 1.342 local terms energy: -79.685823 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -195.838227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.838227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.199713 (E_RNA) where: Base-Base interactions energy: -123.106 where: short stacking energy: -69.387 Base-Backbone interact. energy: -0.090 local terms energy: -76.003929 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -205.144094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.144094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.157353 (E_RNA) where: Base-Base interactions energy: -119.142 where: short stacking energy: -52.926 Base-Backbone interact. energy: -1.682 local terms energy: -84.332716 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -16.145 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -181.693947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.693947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.833824 (E_RNA) where: Base-Base interactions energy: -110.769 where: short stacking energy: -54.023 Base-Backbone interact. energy: 1.669 local terms energy: -73.733218 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 1.140 (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: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -165.271179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.271179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.659499 (E_RNA) where: Base-Base interactions energy: -104.795 where: short stacking energy: -51.101 Base-Backbone interact. energy: -0.088 local terms energy: -62.776721 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -8.555 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -11.220 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -290.122779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.122779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.231034 (E_RNA) where: Base-Base interactions energy: -179.399 where: short stacking energy: -104.695 Base-Backbone interact. energy: -0.005 local terms energy: -110.826940 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -277.944216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.944216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.996935 (E_RNA) where: Base-Base interactions energy: -169.961 where: short stacking energy: -91.556 Base-Backbone interact. energy: -0.876 local terms energy: -107.159605 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -28.804 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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -257.923347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.923347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.976832 (E_RNA) where: Base-Base interactions energy: -152.892 where: short stacking energy: -89.145 Base-Backbone interact. energy: -0.087 local terms energy: -104.997822 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -227.086805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.086805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.257116 (E_RNA) where: Base-Base interactions energy: -134.392 where: short stacking energy: -78.430 Base-Backbone interact. energy: -0.092 local terms energy: -92.772853 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -239.080526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.080526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.346792 (E_RNA) where: Base-Base interactions energy: -149.811 where: short stacking energy: -89.477 Base-Backbone interact. energy: -0.782 local terms energy: -88.754395 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -196.209291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.209291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.690116 (E_RNA) where: Base-Base interactions energy: -120.517 where: short stacking energy: -60.818 Base-Backbone interact. energy: -0.098 local terms energy: -78.075254 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -10.005 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -216.661868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.661868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.546692 (E_RNA) where: Base-Base interactions energy: -125.183 where: short stacking energy: -69.198 Base-Backbone interact. energy: -0.544 local terms energy: -93.819146 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -201.991026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.991026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.071936 (E_RNA) where: Base-Base interactions energy: -118.943 where: short stacking energy: -69.390 Base-Backbone interact. energy: 0.012 local terms energy: -83.140895 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -15.346 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: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -185.410703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.410703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.881452 (E_RNA) where: Base-Base interactions energy: -111.640 where: short stacking energy: -57.551 Base-Backbone interact. energy: -1.518 local terms energy: -74.723419 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -164.858905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.858905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.067105 (E_RNA) where: Base-Base interactions energy: -93.349 where: short stacking energy: -41.983 Base-Backbone interact. energy: -1.503 local terms energy: -70.215471 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -4.998 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: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -288.440193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.440193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.503051 (E_RNA) where: Base-Base interactions energy: -177.073 where: short stacking energy: -97.757 Base-Backbone interact. energy: -0.101 local terms energy: -111.329016 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -29.717 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: 117 Temperature: 0.950000 Total energy: -276.432747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.432747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.442856 (E_RNA) where: Base-Base interactions energy: -172.205 where: short stacking energy: -105.306 Base-Backbone interact. energy: -0.044 local terms energy: -104.194196 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -235.656308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.656308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.707860 (E_RNA) where: Base-Base interactions energy: -143.327 where: short stacking energy: -80.206 Base-Backbone interact. energy: -0.123 local terms energy: -92.257330 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -20.002 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -255.128868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.128868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.274290 (E_RNA) where: Base-Base interactions energy: -159.116 where: short stacking energy: -93.631 Base-Backbone interact. energy: -0.021 local terms energy: -96.137928 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -215.479108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.479108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.520570 (E_RNA) where: Base-Base interactions energy: -141.851 where: short stacking energy: -60.333 Base-Backbone interact. energy: -1.431 local terms energy: -72.238505 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -193.798482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.798482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.828248 (E_RNA) where: Base-Base interactions energy: -115.776 where: short stacking energy: -62.454 Base-Backbone interact. energy: -0.186 local terms energy: -80.866157 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 3.030 (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: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -213.112097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.112097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.224856 (E_RNA) where: Base-Base interactions energy: -119.287 where: short stacking energy: -56.844 Base-Backbone interact. energy: -0.197 local terms energy: -93.740954 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -16.125 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: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -197.113374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.113374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.602899 (E_RNA) where: Base-Base interactions energy: -122.599 where: short stacking energy: -61.489 Base-Backbone interact. energy: 0.969 local terms energy: -75.973589 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -193.008749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.008749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.364453 (E_RNA) where: Base-Base interactions energy: -111.737 where: short stacking energy: -60.219 Base-Backbone interact. energy: -0.089 local terms energy: -83.538637 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -13.908 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -166.876122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.876122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.975877 (E_RNA) where: Base-Base interactions energy: -87.981 where: short stacking energy: -44.135 Base-Backbone interact. energy: -1.494 local terms energy: -77.501654 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -13.194 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: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -282.046700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.046700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.059491 (E_RNA) where: Base-Base interactions energy: -172.115 where: short stacking energy: -100.588 Base-Backbone interact. energy: -0.696 local terms energy: -109.248372 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -31.166 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: 118 Temperature: 0.950000 Total energy: -251.884354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.884354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.142052 (E_RNA) where: Base-Base interactions energy: -151.615 where: short stacking energy: -87.129 Base-Backbone interact. energy: -0.122 local terms energy: -100.404842 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -275.117508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.117508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.461612 (E_RNA) where: Base-Base interactions energy: -170.675 where: short stacking energy: -89.113 Base-Backbone interact. energy: -0.055 local terms energy: -104.731514 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -237.441942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.441942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.583100 (E_RNA) where: Base-Base interactions energy: -140.289 where: short stacking energy: -84.261 Base-Backbone interact. energy: -0.013 local terms energy: -97.281308 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -219.659054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.659054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.670395 (E_RNA) where: Base-Base interactions energy: -142.352 where: short stacking energy: -75.693 Base-Backbone interact. energy: -0.273 local terms energy: -77.045096 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -10.946 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -202.653139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.653139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.440230 (E_RNA) where: Base-Base interactions energy: -125.706 where: short stacking energy: -69.977 Base-Backbone interact. energy: -0.317 local terms energy: -78.417910 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -15.768 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -201.509429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.509429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.509734 (E_RNA) where: Base-Base interactions energy: -117.820 where: short stacking energy: -54.694 Base-Backbone interact. energy: -0.199 local terms energy: -83.490776 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -187.064492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.064492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.528014 (E_RNA) where: Base-Base interactions energy: -107.946 where: short stacking energy: -65.375 Base-Backbone interact. energy: -1.069 local terms energy: -81.512714 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 3.464 (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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -191.541557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.541557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.094169 (E_RNA) where: Base-Base interactions energy: -119.675 where: short stacking energy: -51.181 Base-Backbone interact. energy: -0.514 local terms energy: -71.905904 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -194.259264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.259264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.871390 (E_RNA) where: Base-Base interactions energy: -120.121 where: short stacking energy: -58.525 Base-Backbone interact. energy: -0.681 local terms energy: -76.069925 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -11.533 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -282.772340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.772340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.855553 (E_RNA) where: Base-Base interactions energy: -170.171 where: short stacking energy: -100.697 Base-Backbone interact. energy: -0.009 local terms energy: -112.675898 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -28.298 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: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -263.226621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.226621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.346437 (E_RNA) where: Base-Base interactions energy: -167.655 where: short stacking energy: -92.359 Base-Backbone interact. energy: 0.862 local terms energy: -96.553279 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -25.862 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: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -256.851573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.851573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.961089 (E_RNA) where: Base-Base interactions energy: -152.938 where: short stacking energy: -98.590 Base-Backbone interact. energy: -0.023 local terms energy: -103.999457 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -238.361941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.361941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.397960 (E_RNA) where: Base-Base interactions energy: -136.401 where: short stacking energy: -79.556 Base-Backbone interact. energy: -0.119 local terms energy: -101.877378 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -235.203688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.203688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.211437 (E_RNA) where: Base-Base interactions energy: -133.124 where: short stacking energy: -65.996 Base-Backbone interact. energy: -0.238 local terms energy: -101.849818 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -23.339 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: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -205.903345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.903345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.117832 (E_RNA) where: Base-Base interactions energy: -119.049 where: short stacking energy: -69.191 Base-Backbone interact. energy: -0.262 local terms energy: -86.806463 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -21.084 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: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -211.056179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.056179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.616448 (E_RNA) where: Base-Base interactions energy: -125.947 where: short stacking energy: -71.157 Base-Backbone interact. energy: -0.217 local terms energy: -87.452352 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 2.560 (S_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: 119 Temperature: 1.250000 Total energy: -206.582169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.582169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.598965 (E_RNA) where: Base-Base interactions energy: -127.400 where: short stacking energy: -63.185 Base-Backbone interact. energy: -0.156 local terms energy: -79.043063 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -13.179 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: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -188.219856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.219856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.922790 (E_RNA) where: Base-Base interactions energy: -121.149 where: short stacking energy: -62.663 Base-Backbone interact. energy: -0.323 local terms energy: -69.450677 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -188.749347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.749347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.440015 (E_RNA) where: Base-Base interactions energy: -114.599 where: short stacking energy: -59.834 Base-Backbone interact. energy: -0.330 local terms energy: -74.511153 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -290.799779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.799779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.897827 (E_RNA) where: Base-Base interactions energy: -177.855 where: short stacking energy: -99.467 Base-Backbone interact. energy: -0.001 local terms energy: -113.041285 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -31.521 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: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -270.556285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.556285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.587417 (E_RNA) where: Base-Base interactions energy: -168.649 where: short stacking energy: -100.593 Base-Backbone interact. energy: -0.491 local terms energy: -101.447550 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -260.190772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.190772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.354148 (E_RNA) where: Base-Base interactions energy: -154.799 where: short stacking energy: -93.574 Base-Backbone interact. energy: -0.321 local terms energy: -105.234391 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -263.289420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.289420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.299140 (E_RNA) where: Base-Base interactions energy: -154.315 where: short stacking energy: -89.610 Base-Backbone interact. energy: -0.973 local terms energy: -108.011611 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -29.165 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: 120 Temperature: 1.100000 Total energy: -234.413664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.413664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.811729 (E_RNA) where: Base-Base interactions energy: -140.589 where: short stacking energy: -84.942 Base-Backbone interact. energy: -0.164 local terms energy: -94.058430 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -214.941785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.941785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.990880 (E_RNA) where: Base-Base interactions energy: -121.712 where: short stacking energy: -64.699 Base-Backbone interact. energy: -0.280 local terms energy: -92.998591 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -15.028 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -197.619155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.619155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.399412 (E_RNA) where: Base-Base interactions energy: -119.028 where: short stacking energy: -59.692 Base-Backbone interact. energy: 0.033 local terms energy: -81.404416 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -212.818492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.818492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.315970 (E_RNA) where: Base-Base interactions energy: -129.754 where: short stacking energy: -61.889 Base-Backbone interact. energy: 0.638 local terms energy: -84.199954 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -199.701030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.701030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.799653 (E_RNA) where: Base-Base interactions energy: -116.854 where: short stacking energy: -60.012 Base-Backbone interact. energy: -0.168 local terms energy: -82.776992 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -154.359405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.359405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.490608 (E_RNA) where: Base-Base interactions energy: -97.380 where: short stacking energy: -42.708 Base-Backbone interact. energy: -0.651 local terms energy: -56.459146 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -5.893 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: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -288.732388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.732388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.919261 (E_RNA) where: Base-Base interactions energy: -173.822 where: short stacking energy: -107.587 Base-Backbone interact. energy: -0.075 local terms energy: -115.021785 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -274.494971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.494971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.527393 (E_RNA) where: Base-Base interactions energy: -173.699 where: short stacking energy: -89.577 Base-Backbone interact. energy: -0.009 local terms energy: -100.819477 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -26.161 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: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -253.605711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.605711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.692072 (E_RNA) where: Base-Base interactions energy: -158.045 where: short stacking energy: -82.327 Base-Backbone interact. energy: -0.210 local terms energy: -95.437129 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -24.143 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: 121 Temperature: 1.050000 Total energy: -238.253156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.253156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.313844 (E_RNA) where: Base-Base interactions energy: -152.564 where: short stacking energy: -76.954 Base-Backbone interact. energy: -0.020 local terms energy: -85.730250 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -15.817 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: 121 Temperature: 1.100000 Total energy: -229.012183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.012183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.022621 (E_RNA) where: Base-Base interactions energy: -142.837 where: short stacking energy: -76.350 Base-Backbone interact. energy: -0.066 local terms energy: -86.119529 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -16.686 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: 121 Temperature: 1.150000 Total energy: -201.081913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.081913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.783177 (E_RNA) where: Base-Base interactions energy: -119.184 where: short stacking energy: -61.089 Base-Backbone interact. energy: -1.123 local terms energy: -83.475685 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -14.652 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -193.794009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.794009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.837942 (E_RNA) where: Base-Base interactions energy: -119.259 where: short stacking energy: -54.289 Base-Backbone interact. energy: -0.535 local terms energy: -74.044277 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -216.073181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.073181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.127166 (E_RNA) where: Base-Base interactions energy: -123.941 where: short stacking energy: -66.483 Base-Backbone interact. energy: -0.029 local terms energy: -92.157614 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -193.555056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.555056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.625878 (E_RNA) where: Base-Base interactions energy: -111.775 where: short stacking energy: -54.377 Base-Backbone interact. energy: -0.091 local terms energy: -81.759296 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -16.374 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: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -160.026164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.026164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.100516 (E_RNA) where: Base-Base interactions energy: -97.499 where: short stacking energy: -44.167 Base-Backbone interact. energy: -0.440 local terms energy: -62.161316 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -4.266 tors. eta vs tors. theta energy: -3.164 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -294.984006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.984006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.036576 (E_RNA) where: Base-Base interactions energy: -179.904 where: short stacking energy: -105.150 Base-Backbone interact. energy: -0.239 local terms energy: -114.894359 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -31.954 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: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -268.847186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.847186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.915093 (E_RNA) where: Base-Base interactions energy: -161.796 where: short stacking energy: -94.837 Base-Backbone interact. energy: -0.299 local terms energy: -106.820518 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -26.291 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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -265.968562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.968562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.978326 (E_RNA) where: Base-Base interactions energy: -164.576 where: short stacking energy: -97.753 Base-Backbone interact. energy: -0.002 local terms energy: -101.400673 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -29.107 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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -242.820820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.820820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.928797 (E_RNA) where: Base-Base interactions energy: -148.821 where: short stacking energy: -84.097 Base-Backbone interact. energy: -0.110 local terms energy: -93.998258 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -238.015524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.015524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.099705 (E_RNA) where: Base-Base interactions energy: -142.068 where: short stacking energy: -77.855 Base-Backbone interact. energy: -0.063 local terms energy: -95.969487 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -21.069 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: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -194.544683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.544683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.205831 (E_RNA) where: Base-Base interactions energy: -120.653 where: short stacking energy: -67.328 Base-Backbone interact. energy: -0.446 local terms energy: -76.106953 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -11.602 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -211.504440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.504440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.581144 (E_RNA) where: Base-Base interactions energy: -132.472 where: short stacking energy: -73.916 Base-Backbone interact. energy: -0.185 local terms energy: -78.924135 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -19.432 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: 122 Temperature: 1.250000 Total energy: -191.528707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.528707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.852128 (E_RNA) where: Base-Base interactions energy: -120.701 where: short stacking energy: -57.269 Base-Backbone interact. energy: -0.481 local terms energy: -70.670671 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -10.307 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -9.829 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: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -201.313251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.313251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.801956 (E_RNA) where: Base-Base interactions energy: -117.542 where: short stacking energy: -57.029 Base-Backbone interact. energy: -0.750 local terms energy: -83.509880 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -11.928 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -155.533143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.533143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.533143 (E_RNA) where: Base-Base interactions energy: -97.666 where: short stacking energy: -44.540 Base-Backbone interact. energy: -0.171 local terms energy: -57.695871 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -4.314 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: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -276.961786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.961786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.056407 (E_RNA) where: Base-Base interactions energy: -172.457 where: short stacking energy: -99.634 Base-Backbone interact. energy: -0.177 local terms energy: -104.422434 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -260.099705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.099705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.099705 (E_RNA) where: Base-Base interactions energy: -155.264 where: short stacking energy: -92.521 Base-Backbone interact. energy: 0.587 local terms energy: -105.422265 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -27.727 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: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -264.080134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.080134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.080134 (E_RNA) where: Base-Base interactions energy: -165.042 where: short stacking energy: -84.146 Base-Backbone interact. energy: -0.029 local terms energy: -99.009139 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -235.096229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.096229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.190969 (E_RNA) where: Base-Base interactions energy: -138.813 where: short stacking energy: -77.338 Base-Backbone interact. energy: -0.342 local terms energy: -96.035132 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -215.732522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.732522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.800490 (E_RNA) where: Base-Base interactions energy: -132.523 where: short stacking energy: -71.198 Base-Backbone interact. energy: -0.173 local terms energy: -83.105459 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -15.508 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: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -221.979259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.979259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.989959 (E_RNA) where: Base-Base interactions energy: -133.001 where: short stacking energy: -73.068 Base-Backbone interact. energy: -0.038 local terms energy: -88.951074 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -10.958 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -22.408 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: 123 Temperature: 1.200000 Total energy: -199.550982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.550982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.582728 (E_RNA) where: Base-Base interactions energy: -110.536 where: short stacking energy: -59.425 Base-Backbone interact. energy: -0.003 local terms energy: -89.043312 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -191.227929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.227929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.287828 (E_RNA) where: Base-Base interactions energy: -109.135 where: short stacking energy: -48.994 Base-Backbone interact. energy: -0.557 local terms energy: -81.596347 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -6.233 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: 123 Temperature: 1.300000 Total energy: -175.628205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.628205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.899220 (E_RNA) where: Base-Base interactions energy: -107.341 where: short stacking energy: -56.341 Base-Backbone interact. energy: -0.203 local terms energy: -68.354666 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -4.594 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: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -187.112308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.112308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.303424 (E_RNA) where: Base-Base interactions energy: -112.347 where: short stacking energy: -52.514 Base-Backbone interact. energy: 0.320 local terms energy: -75.275967 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -11.910 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: 124 Temperature: 0.900000 Total energy: -289.358858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.358858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.466021 (E_RNA) where: Base-Base interactions energy: -182.046 where: short stacking energy: -104.437 Base-Backbone interact. energy: -0.250 local terms energy: -107.170045 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -30.289 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: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -261.612826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.612826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.809481 (E_RNA) where: Base-Base interactions energy: -162.238 where: short stacking energy: -87.537 Base-Backbone interact. energy: -0.092 local terms energy: -99.480442 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -259.985719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.985719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.862786 (E_RNA) where: Base-Base interactions energy: -162.834 where: short stacking energy: -85.545 Base-Backbone interact. energy: -0.314 local terms energy: -99.714819 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -225.515986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.515986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.558364 (E_RNA) where: Base-Base interactions energy: -137.981 where: short stacking energy: -73.461 Base-Backbone interact. energy: -0.066 local terms energy: -87.511822 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -18.933 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: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -228.983343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.983343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.014663 (E_RNA) where: Base-Base interactions energy: -136.533 where: short stacking energy: -76.062 Base-Backbone interact. energy: 0.805 local terms energy: -93.286540 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -220.651904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.651904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.968763 (E_RNA) where: Base-Base interactions energy: -129.861 where: short stacking energy: -71.807 Base-Backbone interact. energy: -1.010 local terms energy: -90.097851 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -17.973 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: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -208.200555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.200555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.205936 (E_RNA) where: Base-Base interactions energy: -132.607 where: short stacking energy: -68.062 Base-Backbone interact. energy: -0.642 local terms energy: -74.956519 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -18.612 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: 124 Temperature: 1.250000 Total energy: -205.062527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.062527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.094867 (E_RNA) where: Base-Base interactions energy: -128.593 where: short stacking energy: -69.133 Base-Backbone interact. energy: -0.429 local terms energy: -76.072502 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -172.505727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.505727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.507856 (E_RNA) where: Base-Base interactions energy: -99.236 where: short stacking energy: -46.115 Base-Backbone interact. energy: -0.355 local terms energy: -72.916998 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -3.784 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: 124 Temperature: 1.350000 Total energy: -180.515748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.515748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.648904 (E_RNA) where: Base-Base interactions energy: -103.306 where: short stacking energy: -50.995 Base-Backbone interact. energy: -0.341 local terms energy: -77.002410 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -6.884 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: 125 Temperature: 0.900000 Total energy: -281.595908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.595908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.736247 (E_RNA) where: Base-Base interactions energy: -169.297 where: short stacking energy: -100.283 Base-Backbone interact. energy: -0.790 local terms energy: -111.649183 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -254.356830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.356830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.034545 (E_RNA) where: Base-Base interactions energy: -151.269 where: short stacking energy: -90.716 Base-Backbone interact. energy: -0.022 local terms energy: -105.743811 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -251.916904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.916904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.923606 (E_RNA) where: Base-Base interactions energy: -154.147 where: short stacking energy: -86.849 Base-Backbone interact. energy: -1.375 local terms energy: -96.401234 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -25.981 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: 125 Temperature: 1.050000 Total energy: -266.504095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.504095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.568891 (E_RNA) where: Base-Base interactions energy: -155.951 where: short stacking energy: -92.621 Base-Backbone interact. energy: -0.138 local terms energy: -110.479563 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -226.821484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.821484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.133875 (E_RNA) where: Base-Base interactions energy: -139.141 where: short stacking energy: -77.788 Base-Backbone interact. energy: -0.011 local terms energy: -87.981738 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -217.503067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.503067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.503067 (E_RNA) where: Base-Base interactions energy: -131.185 where: short stacking energy: -68.658 Base-Backbone interact. energy: 0.010 local terms energy: -86.327586 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -22.163 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: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -193.969712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.969712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.003146 (E_RNA) where: Base-Base interactions energy: -123.271 where: short stacking energy: -54.986 Base-Backbone interact. energy: -0.249 local terms energy: -70.482484 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -9.695 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -193.784040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.784040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.965771 (E_RNA) where: Base-Base interactions energy: -128.754 where: short stacking energy: -61.952 Base-Backbone interact. energy: -0.647 local terms energy: -64.565698 where: bonds (distance) C4'-P energy: -8.432 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -9.518 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -212.949756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.949756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.270959 (E_RNA) where: Base-Base interactions energy: -122.114 where: short stacking energy: -61.330 Base-Backbone interact. energy: 0.219 local terms energy: -91.376817 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -190.902021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.902021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.067967 (E_RNA) where: Base-Base interactions energy: -99.604 where: short stacking energy: -46.736 Base-Backbone interact. energy: -0.216 local terms energy: -91.247463 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -271.178683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.178683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.247168 (E_RNA) where: Base-Base interactions energy: -161.970 where: short stacking energy: -86.572 Base-Backbone interact. energy: 1.060 local terms energy: -110.337414 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -259.507858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.507858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.025172 (E_RNA) where: Base-Base interactions energy: -165.249 where: short stacking energy: -85.046 Base-Backbone interact. energy: -1.011 local terms energy: -96.765307 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -258.387182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.387182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.699581 (E_RNA) where: Base-Base interactions energy: -156.525 where: short stacking energy: -82.875 Base-Backbone interact. energy: -0.003 local terms energy: -102.171673 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -226.688254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.688254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.694948 (E_RNA) where: Base-Base interactions energy: -138.665 where: short stacking energy: -75.223 Base-Backbone interact. energy: -0.178 local terms energy: -87.851671 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -22.547 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: 126 Temperature: 1.100000 Total energy: -212.309125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.309125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.505964 (E_RNA) where: Base-Base interactions energy: -133.755 where: short stacking energy: -68.098 Base-Backbone interact. energy: 0.577 local terms energy: -79.327739 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -10.500 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -211.018259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.018259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.018259 (E_RNA) where: Base-Base interactions energy: -129.143 where: short stacking energy: -71.581 Base-Backbone interact. energy: -0.189 local terms energy: -81.686594 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -200.370856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.370856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.671349 (E_RNA) where: Base-Base interactions energy: -113.165 where: short stacking energy: -64.005 Base-Backbone interact. energy: -0.170 local terms energy: -89.336202 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -193.517356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.517356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.821497 (E_RNA) where: Base-Base interactions energy: -123.670 where: short stacking energy: -56.313 Base-Backbone interact. energy: 1.034 local terms energy: -71.185789 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -10.494 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -187.494693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.494693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.594837 (E_RNA) where: Base-Base interactions energy: -106.862 where: short stacking energy: -55.258 Base-Backbone interact. energy: -0.732 local terms energy: -80.001314 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -14.357 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: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -175.979790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.979790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.465309 (E_RNA) where: Base-Base interactions energy: -111.076 where: short stacking energy: -48.899 Base-Backbone interact. energy: -1.021 local terms energy: -66.368554 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -267.009585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.009585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.092938 (E_RNA) where: Base-Base interactions energy: -161.978 where: short stacking energy: -89.440 Base-Backbone interact. energy: 0.361 local terms energy: -105.475669 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -257.772234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.772234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.863282 (E_RNA) where: Base-Base interactions energy: -158.862 where: short stacking energy: -94.918 Base-Backbone interact. energy: -0.019 local terms energy: -98.982148 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -243.790003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.790003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.422292 (E_RNA) where: Base-Base interactions energy: -139.954 where: short stacking energy: -82.357 Base-Backbone interact. energy: -1.186 local terms energy: -103.282309 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -222.911842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.911842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.406005 (E_RNA) where: Base-Base interactions energy: -128.746 where: short stacking energy: -64.755 Base-Backbone interact. energy: -1.245 local terms energy: -93.415145 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -17.444 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -213.970953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.970953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.976442 (E_RNA) where: Base-Base interactions energy: -128.455 where: short stacking energy: -65.342 Base-Backbone interact. energy: -0.400 local terms energy: -85.120705 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -15.332 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: 127 Temperature: 1.150000 Total energy: -214.435342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.435342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.569280 (E_RNA) where: Base-Base interactions energy: -124.744 where: short stacking energy: -68.592 Base-Backbone interact. energy: -0.948 local terms energy: -88.877101 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -16.442 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: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -209.181284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.181284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.196964 (E_RNA) where: Base-Base interactions energy: -132.689 where: short stacking energy: -78.886 Base-Backbone interact. energy: -0.075 local terms energy: -79.433152 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -201.735489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.735489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.763989 (E_RNA) where: Base-Base interactions energy: -114.240 where: short stacking energy: -55.182 Base-Backbone interact. energy: -0.165 local terms energy: -87.358950 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -184.611750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.611750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.639803 (E_RNA) where: Base-Base interactions energy: -114.952 where: short stacking energy: -56.286 Base-Backbone interact. energy: 1.277 local terms energy: -70.964179 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -6.411 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: 127 Temperature: 1.350000 Total energy: -196.411298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.411298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.881250 (E_RNA) where: Base-Base interactions energy: -120.480 where: short stacking energy: -59.318 Base-Backbone interact. energy: -0.781 local terms energy: -75.620421 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -277.035977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.035977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.251996 (E_RNA) where: Base-Base interactions energy: -166.088 where: short stacking energy: -90.314 Base-Backbone interact. energy: -0.012 local terms energy: -111.152844 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -253.555175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.555175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.623729 (E_RNA) where: Base-Base interactions energy: -151.291 where: short stacking energy: -87.351 Base-Backbone interact. energy: -0.092 local terms energy: -102.240576 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -233.010480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.010480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.965089 (E_RNA) where: Base-Base interactions energy: -149.094 where: short stacking energy: -74.561 Base-Backbone interact. energy: -2.298 local terms energy: -83.572856 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -229.558490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.558490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.724186 (E_RNA) where: Base-Base interactions energy: -130.227 where: short stacking energy: -66.550 Base-Backbone interact. energy: -0.115 local terms energy: -99.382750 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -21.774 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: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -227.024770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.024770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.039445 (E_RNA) where: Base-Base interactions energy: -135.986 where: short stacking energy: -72.266 Base-Backbone interact. energy: 1.645 local terms energy: -92.698392 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -19.142 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: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -195.588459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.588459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.040461 (E_RNA) where: Base-Base interactions energy: -111.448 where: short stacking energy: -64.484 Base-Backbone interact. energy: -2.668 local terms energy: -83.924281 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -12.892 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -200.083553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.083553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.129251 (E_RNA) where: Base-Base interactions energy: -120.989 where: short stacking energy: -67.876 Base-Backbone interact. energy: -0.125 local terms energy: -79.014991 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -15.271 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: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -190.906938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.906938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.250519 (E_RNA) where: Base-Base interactions energy: -114.173 where: short stacking energy: -59.569 Base-Backbone interact. energy: -0.104 local terms energy: -79.973548 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 3.344 (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: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -173.686397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.686397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.185764 (E_RNA) where: Base-Base interactions energy: -102.410 where: short stacking energy: -42.526 Base-Backbone interact. energy: 0.197 local terms energy: -71.972978 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -175.695490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.695490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.832795 (E_RNA) where: Base-Base interactions energy: -108.567 where: short stacking energy: -53.084 Base-Backbone interact. energy: -0.026 local terms energy: -67.239428 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -1.492 tors. eta vs tors. theta energy: -12.353 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: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -287.059202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.059202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.218765 (E_RNA) where: Base-Base interactions energy: -175.970 where: short stacking energy: -95.253 Base-Backbone interact. energy: -0.477 local terms energy: -110.771907 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -241.176344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.176344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.990670 (E_RNA) where: Base-Base interactions energy: -146.698 where: short stacking energy: -82.163 Base-Backbone interact. energy: -0.004 local terms energy: -97.289055 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 2.814 (S_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: 129 Temperature: 1.000000 Total energy: -272.608009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.608009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.914834 (E_RNA) where: Base-Base interactions energy: -169.692 where: short stacking energy: -99.361 Base-Backbone interact. energy: -0.067 local terms energy: -103.156079 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -26.444 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: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -234.822977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.822977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.854013 (E_RNA) where: Base-Base interactions energy: -146.921 where: short stacking energy: -83.065 Base-Backbone interact. energy: -0.074 local terms energy: -87.858913 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -225.635906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.635906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.695376 (E_RNA) where: Base-Base interactions energy: -135.390 where: short stacking energy: -70.798 Base-Backbone interact. energy: -0.365 local terms energy: -89.940308 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -14.314 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: 129 Temperature: 1.150000 Total energy: -226.958161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.958161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.030450 (E_RNA) where: Base-Base interactions energy: -132.350 where: short stacking energy: -75.537 Base-Backbone interact. energy: -0.363 local terms energy: -94.318060 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -22.693 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: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -202.115441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.115441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.553915 (E_RNA) where: Base-Base interactions energy: -120.981 where: short stacking energy: -77.080 Base-Backbone interact. energy: 2.089 local terms energy: -85.662220 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -190.440042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.440042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.440042 (E_RNA) where: Base-Base interactions energy: -101.733 where: short stacking energy: -48.788 Base-Backbone interact. energy: -0.177 local terms energy: -88.529557 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -17.999 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: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -193.299647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.299647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.147796 (E_RNA) where: Base-Base interactions energy: -125.220 where: short stacking energy: -54.815 Base-Backbone interact. energy: -0.049 local terms energy: -70.878409 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -150.194812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.194812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.214203 (E_RNA) where: Base-Base interactions energy: -89.867 where: short stacking energy: -41.539 Base-Backbone interact. energy: 2.773 local terms energy: -63.120500 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -10.580 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -3.463 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: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -282.434827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.434827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.434827 (E_RNA) where: Base-Base interactions energy: -175.835 where: short stacking energy: -97.701 Base-Backbone interact. energy: -0.005 local terms energy: -106.594902 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -27.833 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: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -250.862709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.862709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.642756 (E_RNA) where: Base-Base interactions energy: -149.601 where: short stacking energy: -86.749 Base-Backbone interact. energy: -1.932 local terms energy: -102.109529 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -264.353369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.353369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.756449 (E_RNA) where: Base-Base interactions energy: -162.083 where: short stacking energy: -86.751 Base-Backbone interact. energy: 0.019 local terms energy: -102.691893 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -225.916387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.916387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.074447 (E_RNA) where: Base-Base interactions energy: -135.012 where: short stacking energy: -76.349 Base-Backbone interact. energy: -0.027 local terms energy: -91.035530 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -235.810333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.810333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.839005 (E_RNA) where: Base-Base interactions energy: -145.559 where: short stacking energy: -66.698 Base-Backbone interact. energy: 0.445 local terms energy: -90.725151 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -210.509268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.509268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.656888 (E_RNA) where: Base-Base interactions energy: -126.626 where: short stacking energy: -64.293 Base-Backbone interact. energy: 0.406 local terms energy: -84.436739 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -196.893163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.893163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.918207 (E_RNA) where: Base-Base interactions energy: -109.348 where: short stacking energy: -54.328 Base-Backbone interact. energy: -0.208 local terms energy: -87.362462 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -11.444 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -15.573 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: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -199.119169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.119169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.243051 (E_RNA) where: Base-Base interactions energy: -112.828 where: short stacking energy: -56.439 Base-Backbone interact. energy: -0.672 local terms energy: -88.742636 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -13.886 Dist. restrs. and SS energy: 3.124 (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: 130 Temperature: 1.300000 Total energy: -166.512612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.512612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.731819 (E_RNA) where: Base-Base interactions energy: -90.836 where: short stacking energy: -47.747 Base-Backbone interact. energy: -0.432 local terms energy: -76.463420 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -164.736877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.736877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.526201 (E_RNA) where: Base-Base interactions energy: -92.928 where: short stacking energy: -44.292 Base-Backbone interact. energy: -0.299 local terms energy: -75.298551 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -10.063 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -279.301269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.301269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.330160 (E_RNA) where: Base-Base interactions energy: -173.739 where: short stacking energy: -109.998 Base-Backbone interact. energy: -0.026 local terms energy: -105.565159 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -32.178 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: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -262.064743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.064743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.168189 (E_RNA) where: Base-Base interactions energy: -161.476 where: short stacking energy: -91.848 Base-Backbone interact. energy: -0.112 local terms energy: -100.580083 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -249.853249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.853249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.660532 (E_RNA) where: Base-Base interactions energy: -151.855 where: short stacking energy: -90.582 Base-Backbone interact. energy: -0.628 local terms energy: -100.177117 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -249.760419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.760419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.812305 (E_RNA) where: Base-Base interactions energy: -152.910 where: short stacking energy: -76.562 Base-Backbone interact. energy: -0.013 local terms energy: -96.889759 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -246.159180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.159180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.178550 (E_RNA) where: Base-Base interactions energy: -147.605 where: short stacking energy: -87.765 Base-Backbone interact. energy: -0.033 local terms energy: -98.540929 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -23.043 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -215.291721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.291721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.521736 (E_RNA) where: Base-Base interactions energy: -133.025 where: short stacking energy: -67.096 Base-Backbone interact. energy: -0.397 local terms energy: -82.098848 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -19.504 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: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -192.314885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.314885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.322345 (E_RNA) where: Base-Base interactions energy: -116.738 where: short stacking energy: -51.116 Base-Backbone interact. energy: -0.773 local terms energy: -74.811711 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -6.400 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: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -205.349162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.349162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.349162 (E_RNA) where: Base-Base interactions energy: -118.452 where: short stacking energy: -66.603 Base-Backbone interact. energy: -0.503 local terms energy: -86.394510 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -19.209 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: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -185.414661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.414661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.563659 (E_RNA) where: Base-Base interactions energy: -111.375 where: short stacking energy: -56.855 Base-Backbone interact. energy: 2.849 local terms energy: -77.037423 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -164.883915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.883915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.049431 (E_RNA) where: Base-Base interactions energy: -108.368 where: short stacking energy: -54.271 Base-Backbone interact. energy: -1.137 local terms energy: -55.544127 where: bonds (distance) C4'-P energy: -4.264 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -8.315 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -272.081618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.081618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.169361 (E_RNA) where: Base-Base interactions energy: -167.513 where: short stacking energy: -100.573 Base-Backbone interact. energy: -0.003 local terms energy: -104.653650 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -262.820584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.820584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.841739 (E_RNA) where: Base-Base interactions energy: -158.207 where: short stacking energy: -90.458 Base-Backbone interact. energy: -0.371 local terms energy: -104.263936 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -240.014024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.014024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.021263 (E_RNA) where: Base-Base interactions energy: -149.181 where: short stacking energy: -79.766 Base-Backbone interact. energy: -0.085 local terms energy: -90.755695 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -232.560114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.560114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.776202 (E_RNA) where: Base-Base interactions energy: -136.889 where: short stacking energy: -64.503 Base-Backbone interact. energy: -0.154 local terms energy: -98.733706 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -242.152544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.152544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.281355 (E_RNA) where: Base-Base interactions energy: -153.516 where: short stacking energy: -91.552 Base-Backbone interact. energy: -0.444 local terms energy: -88.321093 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -226.672056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.672056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.689942 (E_RNA) where: Base-Base interactions energy: -127.828 where: short stacking energy: -71.468 Base-Backbone interact. energy: -0.192 local terms energy: -98.670692 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -201.325649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.325649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.325649 (E_RNA) where: Base-Base interactions energy: -116.272 where: short stacking energy: -60.175 Base-Backbone interact. energy: -0.053 local terms energy: -85.000673 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -16.836 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -198.898971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.898971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.991289 (E_RNA) where: Base-Base interactions energy: -118.656 where: short stacking energy: -55.532 Base-Backbone interact. energy: -0.003 local terms energy: -80.332177 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -191.395632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.395632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.544927 (E_RNA) where: Base-Base interactions energy: -114.888 where: short stacking energy: -55.091 Base-Backbone interact. energy: -0.120 local terms energy: -76.536666 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -177.611144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.611144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.899103 (E_RNA) where: Base-Base interactions energy: -107.553 where: short stacking energy: -45.499 Base-Backbone interact. energy: -1.374 local terms energy: -68.972176 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -5.488 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -272.034692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.034692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.040524 (E_RNA) where: Base-Base interactions energy: -159.969 where: short stacking energy: -93.114 Base-Backbone interact. energy: 0.100 local terms energy: -112.171343 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -271.823802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.823802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.824507 (E_RNA) where: Base-Base interactions energy: -169.254 where: short stacking energy: -100.868 Base-Backbone interact. energy: -0.158 local terms energy: -102.412028 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -27.731 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: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -252.577363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.577363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.602375 (E_RNA) where: Base-Base interactions energy: -154.696 where: short stacking energy: -87.698 Base-Backbone interact. energy: -0.333 local terms energy: -97.573540 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -21.466 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: 133 Temperature: 1.050000 Total energy: -244.914992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.914992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.941391 (E_RNA) where: Base-Base interactions energy: -150.064 where: short stacking energy: -86.708 Base-Backbone interact. energy: -0.001 local terms energy: -94.876435 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -218.060087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.060087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.590544 (E_RNA) where: Base-Base interactions energy: -130.388 where: short stacking energy: -64.709 Base-Backbone interact. energy: -0.116 local terms energy: -90.086845 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -215.877566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.877566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.918396 (E_RNA) where: Base-Base interactions energy: -132.518 where: short stacking energy: -72.947 Base-Backbone interact. energy: -0.176 local terms energy: -83.224541 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -199.758557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.758557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.758557 (E_RNA) where: Base-Base interactions energy: -114.773 where: short stacking energy: -53.304 Base-Backbone interact. energy: -0.275 local terms energy: -84.710235 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -193.151741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.151741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.217258 (E_RNA) where: Base-Base interactions energy: -127.201 where: short stacking energy: -59.936 Base-Backbone interact. energy: -0.134 local terms energy: -65.881846 where: bonds (distance) C4'-P energy: -9.203 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -12.268 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: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -190.207143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.207143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.207143 (E_RNA) where: Base-Base interactions energy: -115.024 where: short stacking energy: -56.895 Base-Backbone interact. energy: -0.398 local terms energy: -74.785391 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -10.568 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -12.460 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: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -171.579413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.579413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.796253 (E_RNA) where: Base-Base interactions energy: -105.443 where: short stacking energy: -61.506 Base-Backbone interact. energy: -0.580 local terms energy: -68.773490 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -11.663 Dist. restrs. and SS energy: 3.217 (S_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: 134 Temperature: 0.900000 Total energy: -270.349089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.349089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.641825 (E_RNA) where: Base-Base interactions energy: -161.907 where: short stacking energy: -94.404 Base-Backbone interact. energy: -0.019 local terms energy: -108.715765 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -258.190626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.190626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.190626 (E_RNA) where: Base-Base interactions energy: -154.573 where: short stacking energy: -91.553 Base-Backbone interact. energy: -0.290 local terms energy: -103.327756 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -24.183 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: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -266.645896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.645896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.184400 (E_RNA) where: Base-Base interactions energy: -164.658 where: short stacking energy: -82.669 Base-Backbone interact. energy: -0.100 local terms energy: -102.426935 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -251.989919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.989919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.095498 (E_RNA) where: Base-Base interactions energy: -157.490 where: short stacking energy: -96.160 Base-Backbone interact. energy: -0.013 local terms energy: -94.592436 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -234.428523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.428523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.453129 (E_RNA) where: Base-Base interactions energy: -143.166 where: short stacking energy: -73.602 Base-Backbone interact. energy: -0.237 local terms energy: -91.050044 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -22.306 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: 134 Temperature: 1.150000 Total energy: -202.281286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.281286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.458212 (E_RNA) where: Base-Base interactions energy: -127.362 where: short stacking energy: -76.832 Base-Backbone interact. energy: -0.586 local terms energy: -77.510468 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -218.032242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.032242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.220932 (E_RNA) where: Base-Base interactions energy: -140.192 where: short stacking energy: -71.174 Base-Backbone interact. energy: 0.722 local terms energy: -78.750478 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -197.311042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.311042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.451284 (E_RNA) where: Base-Base interactions energy: -121.478 where: short stacking energy: -57.297 Base-Backbone interact. energy: -0.279 local terms energy: -75.694688 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -188.401015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.401015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.467041 (E_RNA) where: Base-Base interactions energy: -120.131 where: short stacking energy: -60.761 Base-Backbone interact. energy: -0.242 local terms energy: -68.094265 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -11.609 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -7.960 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: 134 Temperature: 1.350000 Total energy: -157.675673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.675673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.956652 (E_RNA) where: Base-Base interactions energy: -78.690 where: short stacking energy: -32.944 Base-Backbone interact. energy: -0.059 local terms energy: -79.207790 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -3.488 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: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -277.646306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.646306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.783590 (E_RNA) where: Base-Base interactions energy: -163.789 where: short stacking energy: -100.362 Base-Backbone interact. energy: -0.019 local terms energy: -113.976145 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -273.637199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.637199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.637199 (E_RNA) where: Base-Base interactions energy: -167.579 where: short stacking energy: -92.515 Base-Backbone interact. energy: -0.018 local terms energy: -106.040002 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -25.174 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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -251.455143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.455143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.535414 (E_RNA) where: Base-Base interactions energy: -147.862 where: short stacking energy: -85.063 Base-Backbone interact. energy: -0.413 local terms energy: -103.260432 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -23.445 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: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -224.689960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.689960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.825708 (E_RNA) where: Base-Base interactions energy: -137.559 where: short stacking energy: -74.952 Base-Backbone interact. energy: -0.142 local terms energy: -87.125291 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -235.121323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.121323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.121323 (E_RNA) where: Base-Base interactions energy: -145.947 where: short stacking energy: -84.745 Base-Backbone interact. energy: 2.412 local terms energy: -91.586770 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -14.050 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: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -224.921139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.921139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.921139 (E_RNA) where: Base-Base interactions energy: -127.685 where: short stacking energy: -68.060 Base-Backbone interact. energy: -0.212 local terms energy: -97.023687 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -20.396 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: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -208.143467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.143467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.856806 (E_RNA) where: Base-Base interactions energy: -129.197 where: short stacking energy: -66.595 Base-Backbone interact. energy: 0.885 local terms energy: -83.544669 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -198.767102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.767102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.033972 (E_RNA) where: Base-Base interactions energy: -118.064 where: short stacking energy: -67.792 Base-Backbone interact. energy: -0.157 local terms energy: -80.813344 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -178.479992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.479992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.663034 (E_RNA) where: Base-Base interactions energy: -112.126 where: short stacking energy: -69.448 Base-Backbone interact. energy: -0.204 local terms energy: -66.332330 where: bonds (distance) C4'-P energy: -6.428 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -174.822621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.822621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.907526 (E_RNA) where: Base-Base interactions energy: -108.113 where: short stacking energy: -52.793 Base-Backbone interact. energy: -0.666 local terms energy: -66.128820 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -11.295 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -10.080 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -275.810149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.810149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.977890 (E_RNA) where: Base-Base interactions energy: -166.557 where: short stacking energy: -96.088 Base-Backbone interact. energy: -0.007 local terms energy: -109.413687 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -260.665987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.665987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.921282 (E_RNA) where: Base-Base interactions energy: -153.948 where: short stacking energy: -86.918 Base-Backbone interact. energy: -0.713 local terms energy: -106.260467 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -251.597765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.597765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.782819 (E_RNA) where: Base-Base interactions energy: -157.260 where: short stacking energy: -87.135 Base-Backbone interact. energy: -0.070 local terms energy: -94.452251 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -237.378267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.378267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.419497 (E_RNA) where: Base-Base interactions energy: -139.546 where: short stacking energy: -67.286 Base-Backbone interact. energy: -0.243 local terms energy: -97.630596 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -16.694 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: 136 Temperature: 1.100000 Total energy: -232.583708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.583708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.583708 (E_RNA) where: Base-Base interactions energy: -142.921 where: short stacking energy: -81.642 Base-Backbone interact. energy: -0.106 local terms energy: -89.556883 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -19.862 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: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -207.774447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.774447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.922417 (E_RNA) where: Base-Base interactions energy: -129.668 where: short stacking energy: -58.405 Base-Backbone interact. energy: -0.489 local terms energy: -77.765022 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -199.352872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.352872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.293690 (E_RNA) where: Base-Base interactions energy: -116.987 where: short stacking energy: -69.441 Base-Backbone interact. energy: 0.240 local terms energy: -85.546310 where: bonds (distance) C4'-P energy: -10.370 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -187.514785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.514785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.579963 (E_RNA) where: Base-Base interactions energy: -115.133 where: short stacking energy: -59.451 Base-Backbone interact. energy: -0.199 local terms energy: -72.247890 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -4.585 tors. eta vs tors. theta energy: -9.177 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -189.514486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.514486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.997846 (E_RNA) where: Base-Base interactions energy: -110.888 where: short stacking energy: -56.596 Base-Backbone interact. energy: -1.090 local terms energy: -78.019584 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -167.447498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.447498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.970717 (E_RNA) where: Base-Base interactions energy: -104.149 where: short stacking energy: -48.647 Base-Backbone interact. energy: -0.093 local terms energy: -67.728688 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -8.897 Dist. restrs. and SS energy: 4.523 (S_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: 137 Temperature: 0.900000 Total energy: -265.609900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.609900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.871075 (E_RNA) where: Base-Base interactions energy: -162.926 where: short stacking energy: -89.096 Base-Backbone interact. energy: -0.024 local terms energy: -102.921603 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -276.398696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.398696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.764729 (E_RNA) where: Base-Base interactions energy: -175.303 where: short stacking energy: -96.348 Base-Backbone interact. energy: 0.364 local terms energy: -101.825538 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -260.482822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.482822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.511500 (E_RNA) where: Base-Base interactions energy: -163.158 where: short stacking energy: -100.460 Base-Backbone interact. energy: -0.117 local terms energy: -97.235790 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -28.156 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: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -233.613397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.613397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.049988 (E_RNA) where: Base-Base interactions energy: -144.916 where: short stacking energy: -86.202 Base-Backbone interact. energy: -0.175 local terms energy: -88.958976 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -217.449153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.449153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.467258 (E_RNA) where: Base-Base interactions energy: -128.609 where: short stacking energy: -68.055 Base-Backbone interact. energy: -0.238 local terms energy: -88.620260 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -18.579 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: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -207.561500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.561500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.396198 (E_RNA) where: Base-Base interactions energy: -127.038 where: short stacking energy: -53.309 Base-Backbone interact. energy: -0.877 local terms energy: -80.481095 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -181.745279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.745279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.538265 (E_RNA) where: Base-Base interactions energy: -114.185 where: short stacking energy: -53.824 Base-Backbone interact. energy: -0.162 local terms energy: -70.191109 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -202.912317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.912317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.176844 (E_RNA) where: Base-Base interactions energy: -120.127 where: short stacking energy: -65.160 Base-Backbone interact. energy: -0.050 local terms energy: -82.999742 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -13.949 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: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -205.840656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.840656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.884118 (E_RNA) where: Base-Base interactions energy: -124.177 where: short stacking energy: -68.406 Base-Backbone interact. energy: -0.028 local terms energy: -81.679615 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -16.398 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: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -197.693840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.693840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.652387 (E_RNA) where: Base-Base interactions energy: -115.048 where: short stacking energy: -60.639 Base-Backbone interact. energy: -0.187 local terms energy: -83.417205 where: bonds (distance) C4'-P energy: -7.492 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -265.178063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.178063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.202522 (E_RNA) where: Base-Base interactions energy: -165.100 where: short stacking energy: -81.322 Base-Backbone interact. energy: -0.672 local terms energy: -99.430848 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -21.278 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: 138 Temperature: 0.950000 Total energy: -267.847485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.847485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.059639 (E_RNA) where: Base-Base interactions energy: -162.030 where: short stacking energy: -93.832 Base-Backbone interact. energy: 0.884 local terms energy: -106.913911 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -250.729881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.729881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.808031 (E_RNA) where: Base-Base interactions energy: -149.312 where: short stacking energy: -82.063 Base-Backbone interact. energy: -0.085 local terms energy: -101.411165 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -24.328 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -231.204373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.204373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.204373 (E_RNA) where: Base-Base interactions energy: -139.304 where: short stacking energy: -71.028 Base-Backbone interact. energy: 0.720 local terms energy: -92.620269 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -20.219 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: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -217.110721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.110721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.326378 (E_RNA) where: Base-Base interactions energy: -128.730 where: short stacking energy: -68.459 Base-Backbone interact. energy: -0.321 local terms energy: -88.276304 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -13.080 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: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -209.706913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.706913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.722888 (E_RNA) where: Base-Base interactions energy: -132.507 where: short stacking energy: -74.129 Base-Backbone interact. energy: -0.300 local terms energy: -76.915855 where: bonds (distance) C4'-P energy: -8.953 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -19.516 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: 138 Temperature: 1.200000 Total energy: -210.233828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.233828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.968937 (E_RNA) where: Base-Base interactions energy: -119.910 where: short stacking energy: -61.133 Base-Backbone interact. energy: -0.200 local terms energy: -93.859096 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -192.724629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.724629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.825828 (E_RNA) where: Base-Base interactions energy: -115.269 where: short stacking energy: -64.922 Base-Backbone interact. energy: 0.127 local terms energy: -77.683780 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -13.466 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: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -212.643030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.643030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.708264 (E_RNA) where: Base-Base interactions energy: -135.302 where: short stacking energy: -70.216 Base-Backbone interact. energy: -0.334 local terms energy: -77.071580 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -19.677 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: 138 Temperature: 1.350000 Total energy: -178.801990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.801990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.801990 (E_RNA) where: Base-Base interactions energy: -102.755 where: short stacking energy: -48.732 Base-Backbone interact. energy: -0.194 local terms energy: -75.853827 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -4.912 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: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -296.987059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.987059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.015613 (E_RNA) where: Base-Base interactions energy: -180.604 where: short stacking energy: -97.274 Base-Backbone interact. energy: -0.084 local terms energy: -116.327610 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -264.325461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.325461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.328583 (E_RNA) where: Base-Base interactions energy: -153.339 where: short stacking energy: -87.626 Base-Backbone interact. energy: -1.949 local terms energy: -109.040377 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -27.863 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: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -253.103787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.103787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.235811 (E_RNA) where: Base-Base interactions energy: -149.269 where: short stacking energy: -80.942 Base-Backbone interact. energy: -0.233 local terms energy: -103.732853 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -20.067 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: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -242.366580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.366580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.389385 (E_RNA) where: Base-Base interactions energy: -157.775 where: short stacking energy: -75.462 Base-Backbone interact. energy: -0.290 local terms energy: -84.324385 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -16.967 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: 139 Temperature: 1.100000 Total energy: -243.526799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.526799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.682920 (E_RNA) where: Base-Base interactions energy: -137.889 where: short stacking energy: -78.255 Base-Backbone interact. energy: -0.237 local terms energy: -105.557425 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -219.807001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.807001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.886533 (E_RNA) where: Base-Base interactions energy: -132.552 where: short stacking energy: -69.573 Base-Backbone interact. energy: -0.502 local terms energy: -86.832371 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -14.566 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: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -205.756627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.756627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.818791 (E_RNA) where: Base-Base interactions energy: -120.558 where: short stacking energy: -61.806 Base-Backbone interact. energy: -0.246 local terms energy: -85.014036 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -11.616 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -205.630669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.630669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.911470 (E_RNA) where: Base-Base interactions energy: -117.564 where: short stacking energy: -59.909 Base-Backbone interact. energy: 0.289 local terms energy: -88.636383 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -12.706 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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -209.382012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.382012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.382012 (E_RNA) where: Base-Base interactions energy: -129.933 where: short stacking energy: -60.662 Base-Backbone interact. energy: -0.988 local terms energy: -78.461264 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -18.523 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: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -171.885722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.885722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.013369 (E_RNA) where: Base-Base interactions energy: -110.876 where: short stacking energy: -50.802 Base-Backbone interact. energy: 2.009 local terms energy: -63.146563 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -278.026668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.026668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.054327 (E_RNA) where: Base-Base interactions energy: -170.849 where: short stacking energy: -89.202 Base-Backbone interact. energy: -0.078 local terms energy: -107.127789 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -26.859 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: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -276.709897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.709897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.843521 (E_RNA) where: Base-Base interactions energy: -172.615 where: short stacking energy: -94.397 Base-Backbone interact. energy: 0.750 local terms energy: -104.978440 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -26.122 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: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -243.507356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.507356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.518843 (E_RNA) where: Base-Base interactions energy: -146.475 where: short stacking energy: -77.687 Base-Backbone interact. energy: -0.343 local terms energy: -96.701515 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -22.201 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: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -254.598222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.598222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.598222 (E_RNA) where: Base-Base interactions energy: -151.564 where: short stacking energy: -89.984 Base-Backbone interact. energy: -0.447 local terms energy: -102.586603 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -27.382 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: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -227.724878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.724878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.724878 (E_RNA) where: Base-Base interactions energy: -146.468 where: short stacking energy: -82.518 Base-Backbone interact. energy: -0.181 local terms energy: -81.075662 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -10.563 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -211.543612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.543612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.811086 (E_RNA) where: Base-Base interactions energy: -122.650 where: short stacking energy: -53.926 Base-Backbone interact. energy: 0.445 local terms energy: -89.606353 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -14.712 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: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -220.629966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.629966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.629966 (E_RNA) where: Base-Base interactions energy: -132.368 where: short stacking energy: -73.208 Base-Backbone interact. energy: -1.095 local terms energy: -87.166904 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -198.135944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.135944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.144823 (E_RNA) where: Base-Base interactions energy: -119.932 where: short stacking energy: -61.805 Base-Backbone interact. energy: -0.342 local terms energy: -77.870160 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -14.834 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: 140 Temperature: 1.300000 Total energy: -186.523931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.523931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.651287 (E_RNA) where: Base-Base interactions energy: -118.087 where: short stacking energy: -58.477 Base-Backbone interact. energy: -0.836 local terms energy: -67.728295 where: bonds (distance) C4'-P energy: -10.561 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -15.509 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: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -175.556926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.556926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.699649 (E_RNA) where: Base-Base interactions energy: -100.667 where: short stacking energy: -47.709 Base-Backbone interact. energy: -0.040 local terms energy: -74.992807 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -1.019 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: 141 Temperature: 0.900000 Total energy: -267.741196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.741196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.346095 (E_RNA) where: Base-Base interactions energy: -164.277 where: short stacking energy: -93.882 Base-Backbone interact. energy: -0.122 local terms energy: -103.946636 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -269.295229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.295229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.377288 (E_RNA) where: Base-Base interactions energy: -165.343 where: short stacking energy: -86.118 Base-Backbone interact. energy: -0.684 local terms energy: -103.349501 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -255.078788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.078788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.090538 (E_RNA) where: Base-Base interactions energy: -156.527 where: short stacking energy: -95.536 Base-Backbone interact. energy: 0.333 local terms energy: -98.896177 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -24.890 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: 141 Temperature: 1.050000 Total energy: -250.318658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.318658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.389320 (E_RNA) where: Base-Base interactions energy: -158.722 where: short stacking energy: -91.011 Base-Backbone interact. energy: -0.002 local terms energy: -91.664561 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -29.023 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: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -225.190892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.190892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.270334 (E_RNA) where: Base-Base interactions energy: -128.818 where: short stacking energy: -68.397 Base-Backbone interact. energy: -0.084 local terms energy: -96.368508 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -19.453 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: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -231.386043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.386043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.795287 (E_RNA) where: Base-Base interactions energy: -136.148 where: short stacking energy: -70.678 Base-Backbone interact. energy: -0.017 local terms energy: -95.630336 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -22.855 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: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -212.313776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.313776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.313776 (E_RNA) where: Base-Base interactions energy: -128.892 where: short stacking energy: -68.686 Base-Backbone interact. energy: 1.103 local terms energy: -84.524285 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -18.315 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: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -184.885419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.885419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.944194 (E_RNA) where: Base-Base interactions energy: -116.867 where: short stacking energy: -61.142 Base-Backbone interact. energy: -0.129 local terms energy: -67.948317 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: 2.035 tors. eta vs tors. theta energy: -13.475 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -189.759605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.759605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.761861 (E_RNA) where: Base-Base interactions energy: -118.472 where: short stacking energy: -61.470 Base-Backbone interact. energy: 0.232 local terms energy: -71.521640 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -14.314 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: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -190.483263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.483263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.483263 (E_RNA) where: Base-Base interactions energy: -115.061 where: short stacking energy: -55.291 Base-Backbone interact. energy: -0.256 local terms energy: -75.166094 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 0.000 (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: 142 Temperature: 0.900000 Total energy: -259.788898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.788898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.820117 (E_RNA) where: Base-Base interactions energy: -162.741 where: short stacking energy: -85.397 Base-Backbone interact. energy: -0.316 local terms energy: -96.762611 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -271.892042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.892042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.931921 (E_RNA) where: Base-Base interactions energy: -172.085 where: short stacking energy: -100.874 Base-Backbone interact. energy: -0.014 local terms energy: -99.833585 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -27.786 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -243.299458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.299458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.356120 (E_RNA) where: Base-Base interactions energy: -153.228 where: short stacking energy: -88.862 Base-Backbone interact. energy: -0.321 local terms energy: -89.807765 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -238.592631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.592631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.659680 (E_RNA) where: Base-Base interactions energy: -146.177 where: short stacking energy: -84.767 Base-Backbone interact. energy: -0.493 local terms energy: -91.990148 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -21.572 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -233.114797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.114797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.364853 (E_RNA) where: Base-Base interactions energy: -142.279 where: short stacking energy: -71.162 Base-Backbone interact. energy: -0.178 local terms energy: -90.907901 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -17.499 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: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -224.109665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.109665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.109665 (E_RNA) where: Base-Base interactions energy: -144.079 where: short stacking energy: -79.915 Base-Backbone interact. energy: 0.303 local terms energy: -80.333047 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -9.690 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -212.963498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.963498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.076508 (E_RNA) where: Base-Base interactions energy: -126.595 where: short stacking energy: -69.503 Base-Backbone interact. energy: -0.120 local terms energy: -86.362172 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -23.873 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: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -190.835285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.835285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.268572 (E_RNA) where: Base-Base interactions energy: -118.215 where: short stacking energy: -59.362 Base-Backbone interact. energy: -0.457 local terms energy: -72.596709 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -11.534 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: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -176.703852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.703852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.782873 (E_RNA) where: Base-Base interactions energy: -109.738 where: short stacking energy: -62.254 Base-Backbone interact. energy: 0.088 local terms energy: -69.132754 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -10.210 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -187.066748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.066748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.130855 (E_RNA) where: Base-Base interactions energy: -111.528 where: short stacking energy: -53.181 Base-Backbone interact. energy: 0.134 local terms energy: -75.736624 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -8.074 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: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -270.731572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.731572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.745006 (E_RNA) where: Base-Base interactions energy: -168.430 where: short stacking energy: -99.858 Base-Backbone interact. energy: -0.712 local terms energy: -101.603159 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -26.145 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: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -264.902816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.902816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.052616 (E_RNA) where: Base-Base interactions energy: -157.800 where: short stacking energy: -94.735 Base-Backbone interact. energy: -0.022 local terms energy: -107.230614 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -237.218180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.218180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.270777 (E_RNA) where: Base-Base interactions energy: -139.402 where: short stacking energy: -82.375 Base-Backbone interact. energy: -1.267 local terms energy: -96.601115 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -20.666 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -239.995591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.995591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.122783 (E_RNA) where: Base-Base interactions energy: -151.033 where: short stacking energy: -77.053 Base-Backbone interact. energy: -0.169 local terms energy: -88.920775 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -214.569787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.569787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.961530 (E_RNA) where: Base-Base interactions energy: -138.682 where: short stacking energy: -64.025 Base-Backbone interact. energy: 1.123 local terms energy: -77.402250 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -10.267 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -206.288216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.288216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.314388 (E_RNA) where: Base-Base interactions energy: -120.520 where: short stacking energy: -56.754 Base-Backbone interact. energy: 1.652 local terms energy: -87.446380 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -15.318 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: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -235.929755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.929755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.931564 (E_RNA) where: Base-Base interactions energy: -138.974 where: short stacking energy: -80.502 Base-Backbone interact. energy: -0.100 local terms energy: -96.857822 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -26.529 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: 143 Temperature: 1.250000 Total energy: -183.554075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.554075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.554075 (E_RNA) where: Base-Base interactions energy: -116.840 where: short stacking energy: -54.229 Base-Backbone interact. energy: 1.220 local terms energy: -67.933434 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -10.367 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: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -172.784170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.784170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.189320 (E_RNA) where: Base-Base interactions energy: -96.698 where: short stacking energy: -37.438 Base-Backbone interact. energy: -0.237 local terms energy: -76.254135 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -7.410 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -179.087726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.087726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.287796 (E_RNA) where: Base-Base interactions energy: -93.686 where: short stacking energy: -35.582 Base-Backbone interact. energy: -1.146 local terms energy: -84.455901 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -6.563 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: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -260.383923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.383923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.426527 (E_RNA) where: Base-Base interactions energy: -158.827 where: short stacking energy: -91.390 Base-Backbone interact. energy: -0.481 local terms energy: -101.118922 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -246.947964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.947964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.009455 (E_RNA) where: Base-Base interactions energy: -146.964 where: short stacking energy: -85.373 Base-Backbone interact. energy: 0.137 local terms energy: -100.181957 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -20.514 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: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -266.976546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.976546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.131148 (E_RNA) where: Base-Base interactions energy: -165.097 where: short stacking energy: -93.338 Base-Backbone interact. energy: -0.006 local terms energy: -102.027874 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -23.732 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: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -222.855603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.855603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.882016 (E_RNA) where: Base-Base interactions energy: -137.296 where: short stacking energy: -79.327 Base-Backbone interact. energy: -0.022 local terms energy: -85.564513 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -239.715493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.715493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.757248 (E_RNA) where: Base-Base interactions energy: -141.756 where: short stacking energy: -79.204 Base-Backbone interact. energy: -0.412 local terms energy: -97.589665 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -25.453 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: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -231.631459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.631459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.228615 (E_RNA) where: Base-Base interactions energy: -138.112 where: short stacking energy: -76.302 Base-Backbone interact. energy: -1.191 local terms energy: -92.925746 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -227.299500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.299500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.743702 (E_RNA) where: Base-Base interactions energy: -139.799 where: short stacking energy: -66.416 Base-Backbone interact. energy: -0.190 local terms energy: -87.754542 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -196.183635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.183635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.696024 (E_RNA) where: Base-Base interactions energy: -123.320 where: short stacking energy: -64.609 Base-Backbone interact. energy: -0.609 local terms energy: -72.766799 where: bonds (distance) C4'-P energy: -9.304 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -190.783491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.783491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.056956 (E_RNA) where: Base-Base interactions energy: -111.784 where: short stacking energy: -59.913 Base-Backbone interact. energy: -0.023 local terms energy: -79.250574 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -9.760 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -159.156545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.156545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.332915 (E_RNA) where: Base-Base interactions energy: -92.069 where: short stacking energy: -47.966 Base-Backbone interact. energy: -2.062 local terms energy: -66.202268 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -284.051205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.051205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.551431 (E_RNA) where: Base-Base interactions energy: -166.839 where: short stacking energy: -105.837 Base-Backbone interact. energy: -0.540 local terms energy: -117.172676 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -266.681690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.681690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.681690 (E_RNA) where: Base-Base interactions energy: -167.164 where: short stacking energy: -89.987 Base-Backbone interact. energy: -0.127 local terms energy: -99.390837 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -28.575 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: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -247.360983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.360983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.518040 (E_RNA) where: Base-Base interactions energy: -147.605 where: short stacking energy: -89.339 Base-Backbone interact. energy: -0.001 local terms energy: -99.912391 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -27.444 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -245.734085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.734085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.923755 (E_RNA) where: Base-Base interactions energy: -152.741 where: short stacking energy: -86.590 Base-Backbone interact. energy: -1.565 local terms energy: -91.617684 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -239.067660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.067660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.067660 (E_RNA) where: Base-Base interactions energy: -141.122 where: short stacking energy: -72.736 Base-Backbone interact. energy: -0.186 local terms energy: -97.760275 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -14.406 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: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -223.142673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.142673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.225113 (E_RNA) where: Base-Base interactions energy: -140.565 where: short stacking energy: -80.605 Base-Backbone interact. energy: -0.022 local terms energy: -82.637884 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -14.050 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: 145 Temperature: 1.200000 Total energy: -203.136113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.136113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.221966 (E_RNA) where: Base-Base interactions energy: -123.711 where: short stacking energy: -67.395 Base-Backbone interact. energy: -0.195 local terms energy: -79.315974 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -199.809248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.809248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.534029 (E_RNA) where: Base-Base interactions energy: -118.889 where: short stacking energy: -60.683 Base-Backbone interact. energy: -0.218 local terms energy: -81.427240 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -13.758 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -178.925049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.925049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.332505 (E_RNA) where: Base-Base interactions energy: -109.890 where: short stacking energy: -58.086 Base-Backbone interact. energy: 0.581 local terms energy: -72.023310 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -9.911 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -157.999725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.999725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.062938 (E_RNA) where: Base-Base interactions energy: -97.874 where: short stacking energy: -36.918 Base-Backbone interact. energy: -0.602 local terms energy: -59.586192 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -280.299009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.299009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.309530 (E_RNA) where: Base-Base interactions energy: -169.959 where: short stacking energy: -106.852 Base-Backbone interact. energy: -0.082 local terms energy: -110.268574 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -30.775 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: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -241.455420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.455420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.456532 (E_RNA) where: Base-Base interactions energy: -147.831 where: short stacking energy: -84.660 Base-Backbone interact. energy: -0.114 local terms energy: -93.511357 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -18.797 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: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -243.069159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.069159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.208818 (E_RNA) where: Base-Base interactions energy: -138.472 where: short stacking energy: -82.960 Base-Backbone interact. energy: -0.028 local terms energy: -104.708635 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -22.826 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: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -254.040280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.040280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.146218 (E_RNA) where: Base-Base interactions energy: -155.242 where: short stacking energy: -97.064 Base-Backbone interact. energy: -0.014 local terms energy: -98.890093 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -235.071338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.071338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.071338 (E_RNA) where: Base-Base interactions energy: -142.929 where: short stacking energy: -74.222 Base-Backbone interact. energy: 0.215 local terms energy: -92.357683 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -18.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -230.409155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.409155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.864941 (E_RNA) where: Base-Base interactions energy: -144.571 where: short stacking energy: -79.751 Base-Backbone interact. energy: -0.096 local terms energy: -86.198309 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -198.090585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.090585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.090585 (E_RNA) where: Base-Base interactions energy: -116.056 where: short stacking energy: -60.715 Base-Backbone interact. energy: -0.078 local terms energy: -81.957123 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -11.352 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: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -203.076411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.076411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.172150 (E_RNA) where: Base-Base interactions energy: -120.930 where: short stacking energy: -64.065 Base-Backbone interact. energy: -0.172 local terms energy: -82.070617 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -15.842 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: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -146.655494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.655494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.657290 (E_RNA) where: Base-Base interactions energy: -95.901 where: short stacking energy: -40.626 Base-Backbone interact. energy: -0.100 local terms energy: -50.655902 where: bonds (distance) C4'-P energy: -10.323 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: 1.437 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: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -180.286276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.286276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.903342 (E_RNA) where: Base-Base interactions energy: -110.018 where: short stacking energy: -46.135 Base-Backbone interact. energy: -0.145 local terms energy: -73.740579 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -279.711991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.711991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.078653 (E_RNA) where: Base-Base interactions energy: -173.901 where: short stacking energy: -99.965 Base-Backbone interact. energy: -0.005 local terms energy: -106.173077 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -258.932130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.932130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.659892 (E_RNA) where: Base-Base interactions energy: -157.768 where: short stacking energy: -86.170 Base-Backbone interact. energy: -0.167 local terms energy: -101.724625 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -254.225123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.225123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.225123 (E_RNA) where: Base-Base interactions energy: -152.001 where: short stacking energy: -88.319 Base-Backbone interact. energy: -0.406 local terms energy: -101.817445 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -239.003003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.003003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.043426 (E_RNA) where: Base-Base interactions energy: -138.353 where: short stacking energy: -77.369 Base-Backbone interact. energy: -0.238 local terms energy: -100.453310 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -19.531 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: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -241.343352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.343352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.364110 (E_RNA) where: Base-Base interactions energy: -139.726 where: short stacking energy: -81.490 Base-Backbone interact. energy: 1.703 local terms energy: -103.340848 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -27.129 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: 147 Temperature: 1.150000 Total energy: -214.220565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.220565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.225766 (E_RNA) where: Base-Base interactions energy: -128.789 where: short stacking energy: -58.055 Base-Backbone interact. energy: -0.479 local terms energy: -84.957591 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -11.536 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: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -218.355281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.355281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.448430 (E_RNA) where: Base-Base interactions energy: -132.063 where: short stacking energy: -73.778 Base-Backbone interact. energy: -0.264 local terms energy: -86.121932 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -213.334692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.334692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.334692 (E_RNA) where: Base-Base interactions energy: -130.569 where: short stacking energy: -72.648 Base-Backbone interact. energy: -0.180 local terms energy: -82.585317 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 0.000 (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: 147 Temperature: 1.300000 Total energy: -172.466011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.466011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.789026 (E_RNA) where: Base-Base interactions energy: -97.122 where: short stacking energy: -53.192 Base-Backbone interact. energy: -0.194 local terms energy: -75.472694 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -14.004 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: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -172.150626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.150626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.884402 (E_RNA) where: Base-Base interactions energy: -108.512 where: short stacking energy: -48.897 Base-Backbone interact. energy: -0.848 local terms energy: -66.524248 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -12.537 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -257.243605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.243605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.387950 (E_RNA) where: Base-Base interactions energy: -153.677 where: short stacking energy: -73.384 Base-Backbone interact. energy: -0.523 local terms energy: -103.187770 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -17.989 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: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -269.187454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.187454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.357197 (E_RNA) where: Base-Base interactions energy: -164.861 where: short stacking energy: -92.910 Base-Backbone interact. energy: -1.548 local terms energy: -102.948228 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -240.182796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.182796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.346781 (E_RNA) where: Base-Base interactions energy: -150.994 where: short stacking energy: -86.714 Base-Backbone interact. energy: -0.424 local terms energy: -88.929220 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -22.471 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: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -244.519911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.519911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.534811 (E_RNA) where: Base-Base interactions energy: -147.204 where: short stacking energy: -73.492 Base-Backbone interact. energy: 0.401 local terms energy: -97.731842 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -223.170120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.170120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.190238 (E_RNA) where: Base-Base interactions energy: -137.143 where: short stacking energy: -79.932 Base-Backbone interact. energy: -0.146 local terms energy: -85.901772 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -18.545 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: 148 Temperature: 1.150000 Total energy: -215.700541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.700541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.700541 (E_RNA) where: Base-Base interactions energy: -124.902 where: short stacking energy: -62.798 Base-Backbone interact. energy: -0.337 local terms energy: -90.461538 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -13.909 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: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -217.615025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.615025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.723298 (E_RNA) where: Base-Base interactions energy: -144.397 where: short stacking energy: -74.410 Base-Backbone interact. energy: -0.543 local terms energy: -72.783699 where: bonds (distance) C4'-P energy: -8.360 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -16.829 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: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -193.731544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.731544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.779949 (E_RNA) where: Base-Base interactions energy: -124.527 where: short stacking energy: -59.013 Base-Backbone interact. energy: -0.266 local terms energy: -68.986639 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -13.262 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -188.723590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.723590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.990236 (E_RNA) where: Base-Base interactions energy: -115.989 where: short stacking energy: -60.010 Base-Backbone interact. energy: -0.750 local terms energy: -72.251945 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -157.283054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.283054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.373724 (E_RNA) where: Base-Base interactions energy: -86.004 where: short stacking energy: -40.061 Base-Backbone interact. energy: -0.256 local terms energy: -71.113013 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -259.621430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.621430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.621430 (E_RNA) where: Base-Base interactions energy: -170.883 where: short stacking energy: -72.409 Base-Backbone interact. energy: -0.185 local terms energy: -88.553210 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: -0.000 (S_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: 149 Temperature: 0.950000 Total energy: -276.014902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.014902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.015224 (E_RNA) where: Base-Base interactions energy: -172.064 where: short stacking energy: -102.858 Base-Backbone interact. energy: -0.003 local terms energy: -103.948765 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -250.771620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.771620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.884451 (E_RNA) where: Base-Base interactions energy: -154.036 where: short stacking energy: -84.334 Base-Backbone interact. energy: -0.344 local terms energy: -96.504206 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -248.978962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.978962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.978962 (E_RNA) where: Base-Base interactions energy: -146.967 where: short stacking energy: -75.764 Base-Backbone interact. energy: -0.118 local terms energy: -101.893086 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -24.744 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: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -218.593159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.593159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.624189 (E_RNA) where: Base-Base interactions energy: -123.294 where: short stacking energy: -71.085 Base-Backbone interact. energy: -0.105 local terms energy: -95.225859 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -19.395 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: 149 Temperature: 1.150000 Total energy: -221.697303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.697303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.697303 (E_RNA) where: Base-Base interactions energy: -131.288 where: short stacking energy: -67.136 Base-Backbone interact. energy: -0.025 local terms energy: -90.383489 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -18.678 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: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -210.794904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.794904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.821452 (E_RNA) where: Base-Base interactions energy: -118.179 where: short stacking energy: -62.242 Base-Backbone interact. energy: -0.802 local terms energy: -91.841141 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -15.476 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: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -202.523141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.523141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.739297 (E_RNA) where: Base-Base interactions energy: -118.951 where: short stacking energy: -47.716 Base-Backbone interact. energy: 0.358 local terms energy: -84.145945 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -12.905 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -178.464059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.464059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.550161 (E_RNA) where: Base-Base interactions energy: -110.379 where: short stacking energy: -57.252 Base-Backbone interact. energy: -0.884 local terms energy: -67.287002 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -9.340 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -167.913837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.913837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.078795 (E_RNA) where: Base-Base interactions energy: -97.147 where: short stacking energy: -45.199 Base-Backbone interact. energy: -0.816 local terms energy: -70.115514 where: bonds (distance) C4'-P energy: -9.184 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -4.737 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: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -281.289571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.289571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.415950 (E_RNA) where: Base-Base interactions energy: -171.338 where: short stacking energy: -103.336 Base-Backbone interact. energy: -0.898 local terms energy: -109.179928 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -240.127680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.127680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.178678 (E_RNA) where: Base-Base interactions energy: -156.739 where: short stacking energy: -75.780 Base-Backbone interact. energy: -0.269 local terms energy: -83.170875 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -253.385367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.385367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.439858 (E_RNA) where: Base-Base interactions energy: -156.298 where: short stacking energy: -92.222 Base-Backbone interact. energy: -0.126 local terms energy: -97.016320 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -22.306 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: 150 Temperature: 1.050000 Total energy: -230.000104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.000104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.231467 (E_RNA) where: Base-Base interactions energy: -135.625 where: short stacking energy: -73.629 Base-Backbone interact. energy: -0.106 local terms energy: -94.500529 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -18.750 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: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -244.808937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.808937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.938651 (E_RNA) where: Base-Base interactions energy: -140.391 where: short stacking energy: -70.197 Base-Backbone interact. energy: 1.043 local terms energy: -105.590645 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -22.830 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -227.455512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.455512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.465980 (E_RNA) where: Base-Base interactions energy: -130.375 where: short stacking energy: -66.412 Base-Backbone interact. energy: -0.006 local terms energy: -97.084186 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -22.070 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: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -205.541968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.541968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.572609 (E_RNA) where: Base-Base interactions energy: -115.681 where: short stacking energy: -52.191 Base-Backbone interact. energy: 0.782 local terms energy: -90.673266 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -14.565 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -203.401000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.401000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.478331 (E_RNA) where: Base-Base interactions energy: -123.644 where: short stacking energy: -68.993 Base-Backbone interact. energy: -0.145 local terms energy: -79.689033 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -168.429497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.429497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.622981 (E_RNA) where: Base-Base interactions energy: -92.979 where: short stacking energy: -48.742 Base-Backbone interact. energy: -0.279 local terms energy: -75.364946 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -10.946 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -152.786614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.786614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.573245 (E_RNA) where: Base-Base interactions energy: -90.233 where: short stacking energy: -34.894 Base-Backbone interact. energy: -0.459 local terms energy: -64.881292 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: 0.840 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -280.385702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.385702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.456940 (E_RNA) where: Base-Base interactions energy: -174.660 where: short stacking energy: -105.939 Base-Backbone interact. energy: -0.023 local terms energy: -105.773955 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -30.923 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: 151 Temperature: 0.950000 Total energy: -260.358248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.358248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.415170 (E_RNA) where: Base-Base interactions energy: -157.049 where: short stacking energy: -93.410 Base-Backbone interact. energy: -0.055 local terms energy: -103.311559 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -246.885139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.885139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.153623 (E_RNA) where: Base-Base interactions energy: -144.928 where: short stacking energy: -76.164 Base-Backbone interact. energy: -0.697 local terms energy: -101.528776 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -22.696 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: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -239.547487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.547487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.758005 (E_RNA) where: Base-Base interactions energy: -144.529 where: short stacking energy: -77.082 Base-Backbone interact. energy: -0.016 local terms energy: -95.213033 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -209.228313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.228313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.243603 (E_RNA) where: Base-Base interactions energy: -125.381 where: short stacking energy: -63.049 Base-Backbone interact. energy: 0.268 local terms energy: -84.131115 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -11.401 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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -214.067532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.067532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.143462 (E_RNA) where: Base-Base interactions energy: -121.959 where: short stacking energy: -66.870 Base-Backbone interact. energy: 0.078 local terms energy: -92.262810 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -18.547 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: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -198.923193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.923193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.989488 (E_RNA) where: Base-Base interactions energy: -120.182 where: short stacking energy: -61.202 Base-Backbone interact. energy: -0.176 local terms energy: -78.631737 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -15.967 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: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -195.609292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.609292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.675333 (E_RNA) where: Base-Base interactions energy: -116.764 where: short stacking energy: -57.061 Base-Backbone interact. energy: 0.757 local terms energy: -79.668453 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -9.200 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: 151 Temperature: 1.300000 Total energy: -191.529941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.529941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.529941 (E_RNA) where: Base-Base interactions energy: -116.553 where: short stacking energy: -55.962 Base-Backbone interact. energy: -0.244 local terms energy: -74.732521 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -15.361 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: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -173.850421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.850421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.623481 (E_RNA) where: Base-Base interactions energy: -110.838 where: short stacking energy: -54.221 Base-Backbone interact. energy: -0.290 local terms energy: -65.495814 where: bonds (distance) C4'-P energy: -10.672 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -288.189712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.189712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.443725 (E_RNA) where: Base-Base interactions energy: -165.319 where: short stacking energy: -104.948 Base-Backbone interact. energy: -0.008 local terms energy: -123.116473 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -273.077905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.077905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.143702 (E_RNA) where: Base-Base interactions energy: -170.359 where: short stacking energy: -102.724 Base-Backbone interact. energy: -0.095 local terms energy: -102.689804 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -28.108 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: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -257.838364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.838364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.029160 (E_RNA) where: Base-Base interactions energy: -155.290 where: short stacking energy: -84.270 Base-Backbone interact. energy: -0.029 local terms energy: -102.709464 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -22.554 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: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -225.696280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.696280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.696280 (E_RNA) where: Base-Base interactions energy: -138.796 where: short stacking energy: -71.425 Base-Backbone interact. energy: -0.131 local terms energy: -86.770133 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -15.339 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: 152 Temperature: 1.100000 Total energy: -229.038779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.038779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.094931 (E_RNA) where: Base-Base interactions energy: -136.199 where: short stacking energy: -73.241 Base-Backbone interact. energy: -0.487 local terms energy: -92.409175 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -210.588244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.588244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.810884 (E_RNA) where: Base-Base interactions energy: -126.263 where: short stacking energy: -63.011 Base-Backbone interact. energy: -0.087 local terms energy: -84.460447 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -204.489863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.489863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.555519 (E_RNA) where: Base-Base interactions energy: -122.149 where: short stacking energy: -61.872 Base-Backbone interact. energy: -0.476 local terms energy: -81.930156 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -16.555 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: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -176.552277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.552277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.564861 (E_RNA) where: Base-Base interactions energy: -109.483 where: short stacking energy: -44.195 Base-Backbone interact. energy: 0.826 local terms energy: -67.907724 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -2.381 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: 152 Temperature: 1.300000 Total energy: -197.403189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.403189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.707495 (E_RNA) where: Base-Base interactions energy: -129.575 where: short stacking energy: -70.841 Base-Backbone interact. energy: 3.134 local terms energy: -71.265936 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -190.224085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.224085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.471648 (E_RNA) where: Base-Base interactions energy: -109.354 where: short stacking energy: -60.188 Base-Backbone interact. energy: -0.999 local terms energy: -80.118102 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -11.328 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -289.226257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.226257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.232325 (E_RNA) where: Base-Base interactions energy: -176.227 where: short stacking energy: -97.012 Base-Backbone interact. energy: -0.082 local terms energy: -112.922749 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -25.316 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: 153 Temperature: 0.950000 Total energy: -277.892813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.892813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.944335 (E_RNA) where: Base-Base interactions energy: -162.531 where: short stacking energy: -98.598 Base-Backbone interact. energy: -0.056 local terms energy: -115.357110 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -262.171870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.171870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.171870 (E_RNA) where: Base-Base interactions energy: -153.674 where: short stacking energy: -89.048 Base-Backbone interact. energy: -0.032 local terms energy: -108.465545 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -30.216 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: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -225.023941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.023941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.037064 (E_RNA) where: Base-Base interactions energy: -139.990 where: short stacking energy: -75.093 Base-Backbone interact. energy: -0.129 local terms energy: -84.917638 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -19.703 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: 153 Temperature: 1.100000 Total energy: -223.292897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.292897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.320470 (E_RNA) where: Base-Base interactions energy: -136.848 where: short stacking energy: -74.576 Base-Backbone interact. energy: -0.277 local terms energy: -86.195782 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -14.255 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: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -207.253304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.253304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.253304 (E_RNA) where: Base-Base interactions energy: -121.742 where: short stacking energy: -66.108 Base-Backbone interact. energy: -0.186 local terms energy: -85.325283 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -16.627 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: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -215.456368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.456368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.471588 (E_RNA) where: Base-Base interactions energy: -121.828 where: short stacking energy: -69.816 Base-Backbone interact. energy: -0.046 local terms energy: -93.597813 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -198.919759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.919759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.008477 (E_RNA) where: Base-Base interactions energy: -115.918 where: short stacking energy: -51.841 Base-Backbone interact. energy: -1.176 local terms energy: -81.914930 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -12.569 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: 153 Temperature: 1.300000 Total energy: -195.833598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.833598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.833598 (E_RNA) where: Base-Base interactions energy: -128.068 where: short stacking energy: -59.567 Base-Backbone interact. energy: -0.571 local terms energy: -67.194988 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -11.156 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -185.558218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.558218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.680500 (E_RNA) where: Base-Base interactions energy: -120.164 where: short stacking energy: -55.323 Base-Backbone interact. energy: -0.084 local terms energy: -65.431817 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -1.655 tors. eta vs tors. theta energy: -11.337 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: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -288.108651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.108651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.111581 (E_RNA) where: Base-Base interactions energy: -169.871 where: short stacking energy: -103.766 Base-Backbone interact. energy: -0.055 local terms energy: -118.186266 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -285.286871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.286871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.286871 (E_RNA) where: Base-Base interactions energy: -172.572 where: short stacking energy: -106.056 Base-Backbone interact. energy: -0.030 local terms energy: -112.684253 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -245.522464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.522464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.702613 (E_RNA) where: Base-Base interactions energy: -147.978 where: short stacking energy: -82.911 Base-Backbone interact. energy: -0.089 local terms energy: -97.635736 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -21.302 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -238.357283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.357283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.771012 (E_RNA) where: Base-Base interactions energy: -142.743 where: short stacking energy: -90.894 Base-Backbone interact. energy: -0.001 local terms energy: -96.026649 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -25.635 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: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -221.825091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.825091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.143087 (E_RNA) where: Base-Base interactions energy: -131.610 where: short stacking energy: -77.659 Base-Backbone interact. energy: -0.269 local terms energy: -90.264715 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -205.345886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.345886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.364167 (E_RNA) where: Base-Base interactions energy: -127.116 where: short stacking energy: -61.327 Base-Backbone interact. energy: -0.500 local terms energy: -77.747741 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -13.418 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: 154 Temperature: 1.200000 Total energy: -212.387510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.387510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.527883 (E_RNA) where: Base-Base interactions energy: -133.277 where: short stacking energy: -76.114 Base-Backbone interact. energy: -0.264 local terms energy: -78.986570 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -198.440974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.440974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.446369 (E_RNA) where: Base-Base interactions energy: -121.296 where: short stacking energy: -59.621 Base-Backbone interact. energy: -0.060 local terms energy: -77.090635 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -15.897 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: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -200.573015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.573015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.802028 (E_RNA) where: Base-Base interactions energy: -121.639 where: short stacking energy: -64.378 Base-Backbone interact. energy: 0.575 local terms energy: -79.738640 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -24.043 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: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -184.460319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.460319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.617697 (E_RNA) where: Base-Base interactions energy: -113.707 where: short stacking energy: -58.079 Base-Backbone interact. energy: -0.118 local terms energy: -72.792752 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 2.157 (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: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -266.583834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.583834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.583834 (E_RNA) where: Base-Base interactions energy: -170.791 where: short stacking energy: -97.348 Base-Backbone interact. energy: -0.098 local terms energy: -95.695329 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -26.981 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: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -264.838704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.838704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.879386 (E_RNA) where: Base-Base interactions energy: -162.545 where: short stacking energy: -97.484 Base-Backbone interact. energy: -0.078 local terms energy: -102.256681 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -27.555 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: 155 Temperature: 1.000000 Total energy: -249.055318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.055318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.117197 (E_RNA) where: Base-Base interactions energy: -154.645 where: short stacking energy: -86.406 Base-Backbone interact. energy: -0.061 local terms energy: -94.410919 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -264.463357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.463357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.694445 (E_RNA) where: Base-Base interactions energy: -156.075 where: short stacking energy: -93.930 Base-Backbone interact. energy: -0.105 local terms energy: -108.514145 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -28.751 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: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -253.405024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.405024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.482704 (E_RNA) where: Base-Base interactions energy: -147.253 where: short stacking energy: -81.660 Base-Backbone interact. energy: -0.395 local terms energy: -105.834591 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -22.644 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: 155 Temperature: 1.150000 Total energy: -207.537223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.537223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.843921 (E_RNA) where: Base-Base interactions energy: -122.764 where: short stacking energy: -59.013 Base-Backbone interact. energy: -0.309 local terms energy: -84.771499 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -15.097 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: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -217.362366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.362366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.045539 (E_RNA) where: Base-Base interactions energy: -124.329 where: short stacking energy: -64.073 Base-Backbone interact. energy: -0.486 local terms energy: -93.231475 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -16.794 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -203.379474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.379474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.461293 (E_RNA) where: Base-Base interactions energy: -122.299 where: short stacking energy: -68.455 Base-Backbone interact. energy: -0.624 local terms energy: -80.538490 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -18.676 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: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -190.521346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.521346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.540642 (E_RNA) where: Base-Base interactions energy: -116.890 where: short stacking energy: -61.471 Base-Backbone interact. energy: -0.352 local terms energy: -73.298929 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -181.766801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.766801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.445737 (E_RNA) where: Base-Base interactions energy: -112.008 where: short stacking energy: -55.024 Base-Backbone interact. energy: 2.739 local terms energy: -75.176526 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -11.158 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -287.013398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.013398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.043508 (E_RNA) where: Base-Base interactions energy: -178.460 where: short stacking energy: -98.178 Base-Backbone interact. energy: -0.007 local terms energy: -108.576817 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -279.627649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.627649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.650973 (E_RNA) where: Base-Base interactions energy: -175.898 where: short stacking energy: -92.650 Base-Backbone interact. energy: -0.491 local terms energy: -103.261603 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -30.290 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: 156 Temperature: 1.000000 Total energy: -263.305937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.305937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.560350 (E_RNA) where: Base-Base interactions energy: -161.788 where: short stacking energy: -98.570 Base-Backbone interact. energy: -0.037 local terms energy: -101.734576 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -243.124548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.124548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.212666 (E_RNA) where: Base-Base interactions energy: -143.611 where: short stacking energy: -79.923 Base-Backbone interact. energy: -0.125 local terms energy: -99.477115 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -211.398091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.398091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.609638 (E_RNA) where: Base-Base interactions energy: -128.776 where: short stacking energy: -61.420 Base-Backbone interact. energy: -0.078 local terms energy: -82.755511 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -230.285094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.285094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.342849 (E_RNA) where: Base-Base interactions energy: -134.676 where: short stacking energy: -76.506 Base-Backbone interact. energy: -0.135 local terms energy: -95.531822 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -19.935 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: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -211.776495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.776495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.947599 (E_RNA) where: Base-Base interactions energy: -125.494 where: short stacking energy: -59.379 Base-Backbone interact. energy: -0.392 local terms energy: -86.061606 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -11.549 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -201.889922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.889922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.926049 (E_RNA) where: Base-Base interactions energy: -115.702 where: short stacking energy: -59.257 Base-Backbone interact. energy: -0.408 local terms energy: -85.816324 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -16.576 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: 156 Temperature: 1.300000 Total energy: -198.119038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.119038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.119038 (E_RNA) where: Base-Base interactions energy: -120.559 where: short stacking energy: -58.020 Base-Backbone interact. energy: -0.210 local terms energy: -77.349713 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -176.471947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.471947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.554078 (E_RNA) where: Base-Base interactions energy: -92.742 where: short stacking energy: -42.153 Base-Backbone interact. energy: -0.056 local terms energy: -83.755869 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -15.910 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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -276.751734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.751734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.770838 (E_RNA) where: Base-Base interactions energy: -175.693 where: short stacking energy: -95.661 Base-Backbone interact. energy: -0.088 local terms energy: -100.989328 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -25.025 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: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -276.901877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.901877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.901877 (E_RNA) where: Base-Base interactions energy: -165.098 where: short stacking energy: -99.571 Base-Backbone interact. energy: -0.099 local terms energy: -111.704952 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -27.547 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: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -259.663373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.663373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.036757 (E_RNA) where: Base-Base interactions energy: -152.373 where: short stacking energy: -93.215 Base-Backbone interact. energy: -0.204 local terms energy: -107.459779 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -219.560291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.560291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.581491 (E_RNA) where: Base-Base interactions energy: -133.285 where: short stacking energy: -66.780 Base-Backbone interact. energy: -0.223 local terms energy: -86.073606 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -12.596 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: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -237.564217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.564217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.572479 (E_RNA) where: Base-Base interactions energy: -142.846 where: short stacking energy: -77.284 Base-Backbone interact. energy: -0.083 local terms energy: -94.643833 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -21.665 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: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -221.616653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.616653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.495705 (E_RNA) where: Base-Base interactions energy: -135.947 where: short stacking energy: -64.065 Base-Backbone interact. energy: -0.290 local terms energy: -86.259555 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -199.766124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.766124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.190450 (E_RNA) where: Base-Base interactions energy: -122.996 where: short stacking energy: -55.316 Base-Backbone interact. energy: -0.073 local terms energy: -77.121363 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -190.719980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.719980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.885677 (E_RNA) where: Base-Base interactions energy: -122.866 where: short stacking energy: -55.506 Base-Backbone interact. energy: -0.588 local terms energy: -67.432398 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -11.918 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: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -194.412977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.412977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.539039 (E_RNA) where: Base-Base interactions energy: -111.068 where: short stacking energy: -54.217 Base-Backbone interact. energy: -0.089 local terms energy: -83.382189 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -186.374413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.374413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.600574 (E_RNA) where: Base-Base interactions energy: -112.768 where: short stacking energy: -56.812 Base-Backbone interact. energy: -0.770 local terms energy: -73.063237 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -15.688 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: 158 Temperature: 0.900000 Total energy: -280.962869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.962869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.040206 (E_RNA) where: Base-Base interactions energy: -167.265 where: short stacking energy: -98.882 Base-Backbone interact. energy: -0.099 local terms energy: -113.676754 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -267.469991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.469991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.656467 (E_RNA) where: Base-Base interactions energy: -170.267 where: short stacking energy: -81.151 Base-Backbone interact. energy: 1.178 local terms energy: -98.567926 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -226.709193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.709193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.786083 (E_RNA) where: Base-Base interactions energy: -134.843 where: short stacking energy: -69.504 Base-Backbone interact. energy: -0.688 local terms energy: -91.255585 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -17.843 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: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -228.293959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.293959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.324538 (E_RNA) where: Base-Base interactions energy: -129.951 where: short stacking energy: -67.632 Base-Backbone interact. energy: -0.081 local terms energy: -98.292003 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -21.181 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: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -235.710468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.710468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.912522 (E_RNA) where: Base-Base interactions energy: -144.262 where: short stacking energy: -84.292 Base-Backbone interact. energy: -0.591 local terms energy: -91.059825 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -24.637 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: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -235.242709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.242709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.313668 (E_RNA) where: Base-Base interactions energy: -142.793 where: short stacking energy: -79.747 Base-Backbone interact. energy: -0.344 local terms energy: -92.177059 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -25.190 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: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -201.490847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.490847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.782623 (E_RNA) where: Base-Base interactions energy: -126.669 where: short stacking energy: -59.275 Base-Backbone interact. energy: -0.761 local terms energy: -74.352708 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -193.591095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.591095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.097276 (E_RNA) where: Base-Base interactions energy: -111.415 where: short stacking energy: -55.920 Base-Backbone interact. energy: -0.148 local terms energy: -82.534992 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -186.036826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.036826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.656694 (E_RNA) where: Base-Base interactions energy: -104.682 where: short stacking energy: -55.954 Base-Backbone interact. energy: -1.179 local terms energy: -81.795212 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -11.437 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -199.302445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.302445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.326249 (E_RNA) where: Base-Base interactions energy: -122.541 where: short stacking energy: -67.582 Base-Backbone interact. energy: -0.363 local terms energy: -76.421801 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -14.235 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: 159 Temperature: 0.900000 Total energy: -271.049965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.049965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.099721 (E_RNA) where: Base-Base interactions energy: -162.250 where: short stacking energy: -97.525 Base-Backbone interact. energy: -0.627 local terms energy: -108.222339 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -246.784491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.784491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.846558 (E_RNA) where: Base-Base interactions energy: -140.831 where: short stacking energy: -77.955 Base-Backbone interact. energy: -0.117 local terms energy: -105.898453 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -20.320 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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -257.330233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.330233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.330233 (E_RNA) where: Base-Base interactions energy: -152.306 where: short stacking energy: -89.814 Base-Backbone interact. energy: -0.007 local terms energy: -105.016545 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -22.360 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: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -254.836537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.836537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.845733 (E_RNA) where: Base-Base interactions energy: -160.131 where: short stacking energy: -83.684 Base-Backbone interact. energy: -0.709 local terms energy: -94.005147 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -24.346 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: 159 Temperature: 1.100000 Total energy: -233.043858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.043858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.141529 (E_RNA) where: Base-Base interactions energy: -139.238 where: short stacking energy: -77.823 Base-Backbone interact. energy: -0.146 local terms energy: -93.757518 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -17.967 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -227.942601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.942601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.942601 (E_RNA) where: Base-Base interactions energy: -139.188 where: short stacking energy: -71.338 Base-Backbone interact. energy: 1.486 local terms energy: -90.240177 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -21.269 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: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -209.237840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.237840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.314095 (E_RNA) where: Base-Base interactions energy: -119.910 where: short stacking energy: -62.881 Base-Backbone interact. energy: -0.108 local terms energy: -89.295692 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -15.869 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -178.984188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.984188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.098038 (E_RNA) where: Base-Base interactions energy: -107.414 where: short stacking energy: -43.122 Base-Backbone interact. energy: 0.329 local terms energy: -75.012878 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 3.114 (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: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -177.044229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.044229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.064272 (E_RNA) where: Base-Base interactions energy: -112.345 where: short stacking energy: -54.993 Base-Backbone interact. energy: -0.136 local terms energy: -64.583190 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -7.827 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: 159 Temperature: 1.350000 Total energy: -184.458630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.458630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.747424 (E_RNA) where: Base-Base interactions energy: -111.959 where: short stacking energy: -54.793 Base-Backbone interact. energy: -0.508 local terms energy: -72.280035 where: bonds (distance) C4'-P energy: -8.746 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -11.558 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: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -276.869433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.869433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.899308 (E_RNA) where: Base-Base interactions energy: -166.287 where: short stacking energy: -99.130 Base-Backbone interact. energy: -0.190 local terms energy: -110.421965 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -273.741105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.741105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.876666 (E_RNA) where: Base-Base interactions energy: -169.165 where: short stacking energy: -103.415 Base-Backbone interact. energy: -0.305 local terms energy: -104.407404 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -246.742748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.742748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.755546 (E_RNA) where: Base-Base interactions energy: -151.211 where: short stacking energy: -82.563 Base-Backbone interact. energy: -0.059 local terms energy: -95.485148 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -268.869891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.869891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.042033 (E_RNA) where: Base-Base interactions energy: -165.989 where: short stacking energy: -91.883 Base-Backbone interact. energy: -0.045 local terms energy: -103.007726 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -27.125 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: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -238.114641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.114641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.131327 (E_RNA) where: Base-Base interactions energy: -145.478 where: short stacking energy: -76.342 Base-Backbone interact. energy: -0.175 local terms energy: -92.478577 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -20.671 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: 160 Temperature: 1.150000 Total energy: -219.082951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.082951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.495973 (E_RNA) where: Base-Base interactions energy: -122.759 where: short stacking energy: -62.141 Base-Backbone interact. energy: -0.099 local terms energy: -96.637891 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -207.196684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.196684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.314517 (E_RNA) where: Base-Base interactions energy: -121.805 where: short stacking energy: -66.269 Base-Backbone interact. energy: -0.065 local terms energy: -85.443899 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -15.410 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: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -190.575603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.575603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.159194 (E_RNA) where: Base-Base interactions energy: -114.655 where: short stacking energy: -66.038 Base-Backbone interact. energy: -0.346 local terms energy: -78.158448 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -190.142373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.142373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.235106 (E_RNA) where: Base-Base interactions energy: -108.304 where: short stacking energy: -54.826 Base-Backbone interact. energy: -2.119 local terms energy: -79.812202 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -11.616 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -176.837705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.837705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.179988 (E_RNA) where: Base-Base interactions energy: -121.033 where: short stacking energy: -45.194 Base-Backbone interact. energy: -0.467 local terms energy: -55.680740 where: bonds (distance) C4'-P energy: -5.166 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -7.587 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: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -265.978306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.978306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.978306 (E_RNA) where: Base-Base interactions energy: -161.087 where: short stacking energy: -94.209 Base-Backbone interact. energy: -0.195 local terms energy: -104.696278 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -25.685 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: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -251.841147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.841147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.841147 (E_RNA) where: Base-Base interactions energy: -152.465 where: short stacking energy: -85.896 Base-Backbone interact. energy: -0.231 local terms energy: -99.145138 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -16.381 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: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -224.017613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.017613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.017613 (E_RNA) where: Base-Base interactions energy: -130.270 where: short stacking energy: -73.581 Base-Backbone interact. energy: -0.082 local terms energy: -93.664703 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.000 (S_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: 161 Temperature: 1.050000 Total energy: -252.788048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.788048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.850891 (E_RNA) where: Base-Base interactions energy: -156.203 where: short stacking energy: -79.494 Base-Backbone interact. energy: -0.062 local terms energy: -96.586043 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -26.053 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: 161 Temperature: 1.100000 Total energy: -238.589624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.589624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.674664 (E_RNA) where: Base-Base interactions energy: -143.328 where: short stacking energy: -77.577 Base-Backbone interact. energy: -0.109 local terms energy: -95.237929 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -205.972648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.972648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.024204 (E_RNA) where: Base-Base interactions energy: -129.118 where: short stacking energy: -50.331 Base-Backbone interact. energy: -0.561 local terms energy: -76.344972 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -6.857 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -220.352146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.352146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.487610 (E_RNA) where: Base-Base interactions energy: -125.879 where: short stacking energy: -67.543 Base-Backbone interact. energy: -0.073 local terms energy: -94.535000 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -196.512938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.512938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.671871 (E_RNA) where: Base-Base interactions energy: -109.451 where: short stacking energy: -55.170 Base-Backbone interact. energy: -0.691 local terms energy: -86.530514 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -10.348 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: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -189.484375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.484375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.931899 (E_RNA) where: Base-Base interactions energy: -98.864 where: short stacking energy: -53.626 Base-Backbone interact. energy: -0.162 local terms energy: -91.905665 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -15.279 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -177.862597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.862597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.950581 (E_RNA) where: Base-Base interactions energy: -99.119 where: short stacking energy: -42.575 Base-Backbone interact. energy: 0.932 local terms energy: -79.764106 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -266.531479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.531479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.532053 (E_RNA) where: Base-Base interactions energy: -164.796 where: short stacking energy: -84.010 Base-Backbone interact. energy: -0.099 local terms energy: -101.636352 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -22.865 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: 162 Temperature: 0.950000 Total energy: -257.700086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.700086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.839051 (E_RNA) where: Base-Base interactions energy: -155.457 where: short stacking energy: -84.289 Base-Backbone interact. energy: -0.778 local terms energy: -101.604197 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -271.705970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.705970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.796501 (E_RNA) where: Base-Base interactions energy: -167.486 where: short stacking energy: -92.215 Base-Backbone interact. energy: 0.873 local terms energy: -105.183309 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -245.549511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.549511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.565873 (E_RNA) where: Base-Base interactions energy: -148.171 where: short stacking energy: -85.386 Base-Backbone interact. energy: -0.002 local terms energy: -97.392477 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -26.766 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: 162 Temperature: 1.100000 Total energy: -233.151436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.151436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.237800 (E_RNA) where: Base-Base interactions energy: -134.350 where: short stacking energy: -76.026 Base-Backbone interact. energy: -0.690 local terms energy: -98.197978 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -21.102 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: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -215.260042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.260042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.260042 (E_RNA) where: Base-Base interactions energy: -137.345 where: short stacking energy: -74.028 Base-Backbone interact. energy: -0.219 local terms energy: -77.696082 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -17.931 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: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -200.314240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.314240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.314689 (E_RNA) where: Base-Base interactions energy: -118.964 where: short stacking energy: -48.281 Base-Backbone interact. energy: -0.179 local terms energy: -81.172209 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -10.771 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: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -194.048693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.048693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.049474 (E_RNA) where: Base-Base interactions energy: -116.033 where: short stacking energy: -63.535 Base-Backbone interact. energy: 0.070 local terms energy: -78.086212 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -11.842 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: 162 Temperature: 1.300000 Total energy: -164.490375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.490375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.231254 (E_RNA) where: Base-Base interactions energy: -100.467 where: short stacking energy: -46.069 Base-Backbone interact. energy: 1.330 local terms energy: -68.094249 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -163.836429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.836429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.836429 (E_RNA) where: Base-Base interactions energy: -87.691 where: short stacking energy: -41.762 Base-Backbone interact. energy: -0.018 local terms energy: -76.126878 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -11.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -269.769861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.769861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.769861 (E_RNA) where: Base-Base interactions energy: -167.939 where: short stacking energy: -92.612 Base-Backbone interact. energy: -0.041 local terms energy: -101.789602 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -24.756 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: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -270.571322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.571322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.679284 (E_RNA) where: Base-Base interactions energy: -164.343 where: short stacking energy: -94.297 Base-Backbone interact. energy: -0.220 local terms energy: -106.116240 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -23.131 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: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -254.491837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.491837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.657846 (E_RNA) where: Base-Base interactions energy: -149.935 where: short stacking energy: -81.175 Base-Backbone interact. energy: -0.555 local terms energy: -104.168221 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -245.426236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.426236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.522988 (E_RNA) where: Base-Base interactions energy: -147.014 where: short stacking energy: -82.105 Base-Backbone interact. energy: -0.344 local terms energy: -98.165161 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -210.367956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.367956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.371056 (E_RNA) where: Base-Base interactions energy: -127.130 where: short stacking energy: -58.382 Base-Backbone interact. energy: -0.854 local terms energy: -82.386512 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -14.981 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -217.486454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.486454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.718945 (E_RNA) where: Base-Base interactions energy: -129.842 where: short stacking energy: -70.732 Base-Backbone interact. energy: 0.242 local terms energy: -88.119412 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -200.461774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.461774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.568107 (E_RNA) where: Base-Base interactions energy: -117.036 where: short stacking energy: -63.788 Base-Backbone interact. energy: -0.125 local terms energy: -86.407704 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -198.479321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.479321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.565029 (E_RNA) where: Base-Base interactions energy: -120.091 where: short stacking energy: -59.075 Base-Backbone interact. energy: -0.180 local terms energy: -78.293609 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -18.229 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: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -184.620824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.620824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.039501 (E_RNA) where: Base-Base interactions energy: -110.156 where: short stacking energy: -55.715 Base-Backbone interact. energy: 0.767 local terms energy: -78.650325 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -154.844589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.844589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.001902 (E_RNA) where: Base-Base interactions energy: -87.563 where: short stacking energy: -35.640 Base-Backbone interact. energy: -0.362 local terms energy: -67.077178 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -2.804 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: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -276.203066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.203066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.221794 (E_RNA) where: Base-Base interactions energy: -167.449 where: short stacking energy: -100.598 Base-Backbone interact. energy: -0.028 local terms energy: -108.744819 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -29.220 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -270.299922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.299922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.316930 (E_RNA) where: Base-Base interactions energy: -171.517 where: short stacking energy: -98.448 Base-Backbone interact. energy: -0.011 local terms energy: -98.788697 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -25.893 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: 164 Temperature: 1.000000 Total energy: -247.874296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.874296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.915686 (E_RNA) where: Base-Base interactions energy: -151.225 where: short stacking energy: -75.088 Base-Backbone interact. energy: -0.715 local terms energy: -95.975601 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -260.403681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.403681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.442082 (E_RNA) where: Base-Base interactions energy: -154.414 where: short stacking energy: -86.387 Base-Backbone interact. energy: -0.405 local terms energy: -105.623451 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -240.571793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.571793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.987891 (E_RNA) where: Base-Base interactions energy: -145.881 where: short stacking energy: -83.533 Base-Backbone interact. energy: -0.040 local terms energy: -95.066470 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -221.687923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.687923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.772915 (E_RNA) where: Base-Base interactions energy: -128.878 where: short stacking energy: -75.496 Base-Backbone interact. energy: -0.023 local terms energy: -92.872282 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -19.894 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: 164 Temperature: 1.200000 Total energy: -206.117768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.117768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.243591 (E_RNA) where: Base-Base interactions energy: -125.305 where: short stacking energy: -66.163 Base-Backbone interact. energy: 2.152 local terms energy: -83.090569 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -18.395 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: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -209.287756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.287756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.288222 (E_RNA) where: Base-Base interactions energy: -122.589 where: short stacking energy: -68.944 Base-Backbone interact. energy: -0.278 local terms energy: -86.421039 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -181.796257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.796257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.854842 (E_RNA) where: Base-Base interactions energy: -103.616 where: short stacking energy: -53.637 Base-Backbone interact. energy: -0.311 local terms energy: -77.927835 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -13.883 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: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -175.590976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.590976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.461898 (E_RNA) where: Base-Base interactions energy: -97.754 where: short stacking energy: -40.715 Base-Backbone interact. energy: -1.330 local terms energy: -77.377558 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -11.449 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -280.143356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.143356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.240497 (E_RNA) where: Base-Base interactions energy: -172.534 where: short stacking energy: -104.959 Base-Backbone interact. energy: -0.486 local terms energy: -107.220995 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -259.973206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.973206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.973206 (E_RNA) where: Base-Base interactions energy: -161.318 where: short stacking energy: -82.309 Base-Backbone interact. energy: -0.192 local terms energy: -98.462950 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -22.449 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: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -278.922303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.922303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.922303 (E_RNA) where: Base-Base interactions energy: -170.632 where: short stacking energy: -96.237 Base-Backbone interact. energy: -0.002 local terms energy: -108.288667 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -27.101 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: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -256.879286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.879286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.914849 (E_RNA) where: Base-Base interactions energy: -155.803 where: short stacking energy: -87.136 Base-Backbone interact. energy: -0.003 local terms energy: -101.109357 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -25.849 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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -238.317836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.317836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.382042 (E_RNA) where: Base-Base interactions energy: -153.532 where: short stacking energy: -75.132 Base-Backbone interact. energy: -0.443 local terms energy: -84.407945 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -17.950 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: 165 Temperature: 1.150000 Total energy: -225.267053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.267053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.636853 (E_RNA) where: Base-Base interactions energy: -129.809 where: short stacking energy: -75.913 Base-Backbone interact. energy: 0.531 local terms energy: -96.357941 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -204.460095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.460095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.969833 (E_RNA) where: Base-Base interactions energy: -118.814 where: short stacking energy: -61.441 Base-Backbone interact. energy: -0.226 local terms energy: -85.930721 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -179.672718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.672718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.724161 (E_RNA) where: Base-Base interactions energy: -114.120 where: short stacking energy: -52.570 Base-Backbone interact. energy: 0.590 local terms energy: -66.194683 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -6.313 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: 165 Temperature: 1.300000 Total energy: -194.900323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.900323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.306145 (E_RNA) where: Base-Base interactions energy: -112.500 where: short stacking energy: -62.998 Base-Backbone interact. energy: 1.987 local terms energy: -84.793154 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -190.723943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.723943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.723943 (E_RNA) where: Base-Base interactions energy: -106.280 where: short stacking energy: -43.068 Base-Backbone interact. energy: -0.146 local terms energy: -84.297929 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -14.596 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: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -281.064753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.064753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.064868 (E_RNA) where: Base-Base interactions energy: -169.664 where: short stacking energy: -102.487 Base-Backbone interact. energy: -0.004 local terms energy: -111.396135 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -27.511 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -263.618096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.618096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.877999 (E_RNA) where: Base-Base interactions energy: -160.700 where: short stacking energy: -87.082 Base-Backbone interact. energy: -0.336 local terms energy: -102.842398 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -26.135 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: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -278.145315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.145315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.201070 (E_RNA) where: Base-Base interactions energy: -169.627 where: short stacking energy: -104.442 Base-Backbone interact. energy: -0.016 local terms energy: -108.557779 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -28.816 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: 166 Temperature: 1.050000 Total energy: -239.174837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.174837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.299167 (E_RNA) where: Base-Base interactions energy: -144.493 where: short stacking energy: -71.189 Base-Backbone interact. energy: -0.679 local terms energy: -94.127590 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -223.056143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.056143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.477641 (E_RNA) where: Base-Base interactions energy: -135.817 where: short stacking energy: -63.797 Base-Backbone interact. energy: -0.557 local terms energy: -87.103774 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -208.054490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.054490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.131063 (E_RNA) where: Base-Base interactions energy: -123.615 where: short stacking energy: -66.602 Base-Backbone interact. energy: 1.186 local terms energy: -85.701914 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -17.038 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: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -195.636494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.636494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.637100 (E_RNA) where: Base-Base interactions energy: -111.629 where: short stacking energy: -58.192 Base-Backbone interact. energy: -0.831 local terms energy: -83.177529 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -7.621 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: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -198.997942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.997942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.161915 (E_RNA) where: Base-Base interactions energy: -122.223 where: short stacking energy: -71.754 Base-Backbone interact. energy: -0.152 local terms energy: -76.786772 where: bonds (distance) C4'-P energy: -9.926 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -16.565 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -191.980778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.980778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.055026 (E_RNA) where: Base-Base interactions energy: -117.698 where: short stacking energy: -55.112 Base-Backbone interact. energy: -0.275 local terms energy: -74.081278 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -11.361 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: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -179.294164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.294164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.508645 (E_RNA) where: Base-Base interactions energy: -103.279 where: short stacking energy: -52.340 Base-Backbone interact. energy: -0.049 local terms energy: -76.180959 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -12.365 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: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -288.415751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.415751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.415751 (E_RNA) where: Base-Base interactions energy: -177.357 where: short stacking energy: -110.892 Base-Backbone interact. energy: -0.588 local terms energy: -110.470656 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -33.084 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: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -261.115814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.115814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.183696 (E_RNA) where: Base-Base interactions energy: -159.847 where: short stacking energy: -92.619 Base-Backbone interact. energy: -0.754 local terms energy: -100.582078 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -250.018747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.018747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.068921 (E_RNA) where: Base-Base interactions energy: -150.293 where: short stacking energy: -95.127 Base-Backbone interact. energy: -0.097 local terms energy: -99.678670 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -249.417993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.417993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.422380 (E_RNA) where: Base-Base interactions energy: -151.494 where: short stacking energy: -87.211 Base-Backbone interact. energy: -0.045 local terms energy: -97.883504 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -21.991 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: 167 Temperature: 1.100000 Total energy: -222.829734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.829734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.517851 (E_RNA) where: Base-Base interactions energy: -131.533 where: short stacking energy: -69.187 Base-Backbone interact. energy: -0.306 local terms energy: -91.678901 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -17.122 Dist. restrs. and SS energy: 0.688 (S_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: 167 Temperature: 1.150000 Total energy: -225.068070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.068070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.070926 (E_RNA) where: Base-Base interactions energy: -136.025 where: short stacking energy: -72.640 Base-Backbone interact. energy: -0.844 local terms energy: -88.201527 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -16.288 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: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -205.908320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.908320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.908320 (E_RNA) where: Base-Base interactions energy: -116.851 where: short stacking energy: -52.482 Base-Backbone interact. energy: -0.095 local terms energy: -88.962160 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -11.834 Dist. restrs. and SS energy: 0.000 (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: 167 Temperature: 1.250000 Total energy: -205.680293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.680293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.880514 (E_RNA) where: Base-Base interactions energy: -124.693 where: short stacking energy: -64.278 Base-Backbone interact. energy: -0.146 local terms energy: -81.041267 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -12.435 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -200.545600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.545600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.821423 (E_RNA) where: Base-Base interactions energy: -116.662 where: short stacking energy: -65.139 Base-Backbone interact. energy: -0.101 local terms energy: -84.058608 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -183.011643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.011643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.284329 (E_RNA) where: Base-Base interactions energy: -101.610 where: short stacking energy: -49.759 Base-Backbone interact. energy: 1.605 local terms energy: -83.278841 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -256.667527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.667527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.673230 (E_RNA) where: Base-Base interactions energy: -157.652 where: short stacking energy: -88.903 Base-Backbone interact. energy: -0.012 local terms energy: -99.008975 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -21.737 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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -260.794568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.794568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.814166 (E_RNA) where: Base-Base interactions energy: -158.347 where: short stacking energy: -85.971 Base-Backbone interact. energy: -0.188 local terms energy: -102.278998 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -21.580 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: 168 Temperature: 1.000000 Total energy: -267.120517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.120517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.212044 (E_RNA) where: Base-Base interactions energy: -165.989 where: short stacking energy: -91.404 Base-Backbone interact. energy: -0.004 local terms energy: -101.218754 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -253.950464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.950464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.010421 (E_RNA) where: Base-Base interactions energy: -150.861 where: short stacking energy: -98.907 Base-Backbone interact. energy: -2.303 local terms energy: -100.846381 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -27.555 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: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -218.029921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.029921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.037299 (E_RNA) where: Base-Base interactions energy: -136.652 where: short stacking energy: -78.047 Base-Backbone interact. energy: -0.836 local terms energy: -80.549357 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -17.465 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -249.697633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.697633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.832234 (E_RNA) where: Base-Base interactions energy: -151.179 where: short stacking energy: -72.034 Base-Backbone interact. energy: -0.213 local terms energy: -98.440234 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -22.535 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: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -212.659894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.659894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.798808 (E_RNA) where: Base-Base interactions energy: -118.492 where: short stacking energy: -56.104 Base-Backbone interact. energy: -0.104 local terms energy: -94.203026 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -208.322331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.322331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.399513 (E_RNA) where: Base-Base interactions energy: -128.412 where: short stacking energy: -70.057 Base-Backbone interact. energy: -0.928 local terms energy: -79.059096 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -15.713 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: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -205.131221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.131221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.337224 (E_RNA) where: Base-Base interactions energy: -122.141 where: short stacking energy: -62.511 Base-Backbone interact. energy: 0.489 local terms energy: -83.686093 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -13.381 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -201.697379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.697379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.745339 (E_RNA) where: Base-Base interactions energy: -109.665 where: short stacking energy: -56.183 Base-Backbone interact. energy: -0.257 local terms energy: -91.823193 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -15.050 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: 169 Temperature: 0.900000 Total energy: -271.693922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.693922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.716056 (E_RNA) where: Base-Base interactions energy: -164.995 where: short stacking energy: -92.149 Base-Backbone interact. energy: 2.379 local terms energy: -109.099619 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -25.041 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: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -274.071292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.071292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.170316 (E_RNA) where: Base-Base interactions energy: -167.605 where: short stacking energy: -97.042 Base-Backbone interact. energy: -0.769 local terms energy: -105.796166 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -262.929259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.929259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.299498 (E_RNA) where: Base-Base interactions energy: -160.297 where: short stacking energy: -91.636 Base-Backbone interact. energy: -0.008 local terms energy: -102.994202 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -232.729661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.729661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.747508 (E_RNA) where: Base-Base interactions energy: -148.925 where: short stacking energy: -76.660 Base-Backbone interact. energy: -0.574 local terms energy: -83.248970 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -14.672 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: 169 Temperature: 1.100000 Total energy: -217.098575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.098575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.298832 (E_RNA) where: Base-Base interactions energy: -127.986 where: short stacking energy: -71.161 Base-Backbone interact. energy: -0.088 local terms energy: -89.224082 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -209.887018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.887018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.947109 (E_RNA) where: Base-Base interactions energy: -128.190 where: short stacking energy: -68.361 Base-Backbone interact. energy: -0.131 local terms energy: -81.626911 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -199.388462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.388462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.109674 (E_RNA) where: Base-Base interactions energy: -119.680 where: short stacking energy: -72.915 Base-Backbone interact. energy: -0.182 local terms energy: -82.247810 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -200.241252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.241252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.563615 (E_RNA) where: Base-Base interactions energy: -117.365 where: short stacking energy: -71.608 Base-Backbone interact. energy: -0.186 local terms energy: -83.012506 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -16.979 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: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -181.725193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.725193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.762329 (E_RNA) where: Base-Base interactions energy: -100.105 where: short stacking energy: -48.816 Base-Backbone interact. energy: -0.028 local terms energy: -81.629880 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -11.773 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: 169 Temperature: 1.350000 Total energy: -161.552032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.552032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.836399 (E_RNA) where: Base-Base interactions energy: -81.684 where: short stacking energy: -35.614 Base-Backbone interact. energy: -0.549 local terms energy: -79.603410 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -2.100 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: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -283.577466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.577466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.606593 (E_RNA) where: Base-Base interactions energy: -167.603 where: short stacking energy: -99.807 Base-Backbone interact. energy: -0.031 local terms energy: -115.972320 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -272.066086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.066086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.140297 (E_RNA) where: Base-Base interactions energy: -171.194 where: short stacking energy: -93.435 Base-Backbone interact. energy: -0.098 local terms energy: -100.848503 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -258.551244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.551244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.582736 (E_RNA) where: Base-Base interactions energy: -160.566 where: short stacking energy: -88.579 Base-Backbone interact. energy: -0.048 local terms energy: -97.969315 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -25.185 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: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -224.792930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.792930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.796869 (E_RNA) where: Base-Base interactions energy: -142.401 where: short stacking energy: -69.895 Base-Backbone interact. energy: 0.223 local terms energy: -82.618800 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -14.840 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: 170 Temperature: 1.100000 Total energy: -216.549578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.549578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.549578 (E_RNA) where: Base-Base interactions energy: -138.589 where: short stacking energy: -70.540 Base-Backbone interact. energy: -0.225 local terms energy: -77.735269 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -13.194 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: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -230.261170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.261170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.974821 (E_RNA) where: Base-Base interactions energy: -127.554 where: short stacking energy: -69.631 Base-Backbone interact. energy: -0.114 local terms energy: -103.307121 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -214.045380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.045380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.329062 (E_RNA) where: Base-Base interactions energy: -128.640 where: short stacking energy: -72.829 Base-Backbone interact. energy: -0.499 local terms energy: -85.189788 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -19.134 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -195.064502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.064502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.341653 (E_RNA) where: Base-Base interactions energy: -127.070 where: short stacking energy: -66.686 Base-Backbone interact. energy: -0.650 local terms energy: -70.621308 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -4.670 tors. eta vs tors. theta energy: -17.006 Dist. restrs. and SS energy: 3.277 (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: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -184.273024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.273024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.300669 (E_RNA) where: Base-Base interactions energy: -108.679 where: short stacking energy: -54.098 Base-Backbone interact. energy: -0.847 local terms energy: -74.774925 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -9.910 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: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -173.030784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.030784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.307338 (E_RNA) where: Base-Base interactions energy: -104.485 where: short stacking energy: -56.130 Base-Backbone interact. energy: -0.397 local terms energy: -68.424992 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -10.925 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -293.603110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.603110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.604610 (E_RNA) where: Base-Base interactions energy: -178.265 where: short stacking energy: -102.314 Base-Backbone interact. energy: -0.366 local terms energy: -114.972787 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -30.974 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: 171 Temperature: 0.950000 Total energy: -260.013223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.013223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.016591 (E_RNA) where: Base-Base interactions energy: -155.596 where: short stacking energy: -84.259 Base-Backbone interact. energy: -0.513 local terms energy: -103.908330 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -23.735 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: 171 Temperature: 1.000000 Total energy: -250.056930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.056930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.067341 (E_RNA) where: Base-Base interactions energy: -149.563 where: short stacking energy: -82.276 Base-Backbone interact. energy: -0.029 local terms energy: -100.475848 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -23.706 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: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -217.433822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.433822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.872189 (E_RNA) where: Base-Base interactions energy: -133.243 where: short stacking energy: -70.704 Base-Backbone interact. energy: -0.362 local terms energy: -86.267153 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -219.513613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.513613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.513613 (E_RNA) where: Base-Base interactions energy: -126.684 where: short stacking energy: -59.843 Base-Backbone interact. energy: -0.042 local terms energy: -92.788323 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -15.249 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: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -220.258076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.258076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.273141 (E_RNA) where: Base-Base interactions energy: -137.228 where: short stacking energy: -68.561 Base-Backbone interact. energy: 0.529 local terms energy: -83.574511 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -14.874 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: 171 Temperature: 1.200000 Total energy: -202.899384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.899384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.939182 (E_RNA) where: Base-Base interactions energy: -118.104 where: short stacking energy: -52.251 Base-Backbone interact. energy: -0.677 local terms energy: -84.158164 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -11.739 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -186.872965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.872965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.113731 (E_RNA) where: Base-Base interactions energy: -110.838 where: short stacking energy: -64.534 Base-Backbone interact. energy: 0.103 local terms energy: -76.379081 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -13.557 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -205.557729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.557729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.006396 (E_RNA) where: Base-Base interactions energy: -127.855 where: short stacking energy: -64.723 Base-Backbone interact. energy: -0.393 local terms energy: -79.757737 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -12.904 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -190.683092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.683092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.683092 (E_RNA) where: Base-Base interactions energy: -111.459 where: short stacking energy: -54.636 Base-Backbone interact. energy: -0.215 local terms energy: -79.009308 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.000 (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: 172 Temperature: 0.900000 Total energy: -288.572921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.572921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.587606 (E_RNA) where: Base-Base interactions energy: -178.359 where: short stacking energy: -97.707 Base-Backbone interact. energy: -0.478 local terms energy: -109.751327 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -31.408 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: 172 Temperature: 0.950000 Total energy: -274.594169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.594169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.620228 (E_RNA) where: Base-Base interactions energy: -167.984 where: short stacking energy: -94.241 Base-Backbone interact. energy: -0.334 local terms energy: -106.302220 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -28.330 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: 172 Temperature: 1.000000 Total energy: -222.267397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.267397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.674346 (E_RNA) where: Base-Base interactions energy: -135.433 where: short stacking energy: -75.087 Base-Backbone interact. energy: -0.140 local terms energy: -89.100896 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -14.428 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -253.271728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.271728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.285081 (E_RNA) where: Base-Base interactions energy: -145.394 where: short stacking energy: -83.246 Base-Backbone interact. energy: -0.100 local terms energy: -107.791295 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -24.102 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: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -224.973720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.973720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.083302 (E_RNA) where: Base-Base interactions energy: -135.310 where: short stacking energy: -78.009 Base-Backbone interact. energy: -0.084 local terms energy: -89.689518 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -18.158 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: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -209.807160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.807160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.929181 (E_RNA) where: Base-Base interactions energy: -127.992 where: short stacking energy: -72.226 Base-Backbone interact. energy: -0.384 local terms energy: -81.552639 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -13.552 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: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -229.608606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.608606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.648972 (E_RNA) where: Base-Base interactions energy: -141.530 where: short stacking energy: -83.023 Base-Backbone interact. energy: -0.481 local terms energy: -87.637637 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -176.432017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.432017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.520972 (E_RNA) where: Base-Base interactions energy: -103.325 where: short stacking energy: -48.133 Base-Backbone interact. energy: -0.215 local terms energy: -72.980889 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -5.426 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: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -188.996435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.996435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.003434 (E_RNA) where: Base-Base interactions energy: -112.699 where: short stacking energy: -53.872 Base-Backbone interact. energy: -0.258 local terms energy: -76.047078 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -12.420 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: 172 Temperature: 1.350000 Total energy: -164.402782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.402782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.571430 (E_RNA) where: Base-Base interactions energy: -95.830 where: short stacking energy: -44.537 Base-Backbone interact. energy: -0.928 local terms energy: -67.812982 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -1.567 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: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -283.718671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.718671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.739468 (E_RNA) where: Base-Base interactions energy: -181.029 where: short stacking energy: -99.915 Base-Backbone interact. energy: -0.031 local terms energy: -102.678621 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -27.889 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: 173 Temperature: 0.950000 Total energy: -265.013652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.013652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.069451 (E_RNA) where: Base-Base interactions energy: -160.185 where: short stacking energy: -93.699 Base-Backbone interact. energy: -0.022 local terms energy: -104.863133 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -216.097667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.097667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.684137 (E_RNA) where: Base-Base interactions energy: -133.028 where: short stacking energy: -81.709 Base-Backbone interact. energy: -0.432 local terms energy: -86.223554 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -265.408107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.408107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.408352 (E_RNA) where: Base-Base interactions energy: -158.868 where: short stacking energy: -90.626 Base-Backbone interact. energy: -0.947 local terms energy: -105.593774 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -27.066 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: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -206.940794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.940794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.180529 (E_RNA) where: Base-Base interactions energy: -118.095 where: short stacking energy: -65.285 Base-Backbone interact. energy: -0.321 local terms energy: -88.765313 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -12.745 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -212.134654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.134654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.533234 (E_RNA) where: Base-Base interactions energy: -130.717 where: short stacking energy: -72.656 Base-Backbone interact. energy: -0.749 local terms energy: -81.067607 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -216.492964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.492964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.561011 (E_RNA) where: Base-Base interactions energy: -133.030 where: short stacking energy: -63.557 Base-Backbone interact. energy: 0.011 local terms energy: -83.541958 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -14.704 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: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -185.535832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.535832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.579277 (E_RNA) where: Base-Base interactions energy: -117.444 where: short stacking energy: -60.165 Base-Backbone interact. energy: -0.104 local terms energy: -68.031184 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -6.928 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: 173 Temperature: 1.300000 Total energy: -190.203279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.203279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.331887 (E_RNA) where: Base-Base interactions energy: -118.151 where: short stacking energy: -58.492 Base-Backbone interact. energy: 1.687 local terms energy: -73.868194 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -11.120 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -170.433485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.433485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.282167 (E_RNA) where: Base-Base interactions energy: -98.064 where: short stacking energy: -44.339 Base-Backbone interact. energy: -0.561 local terms energy: -74.656758 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -284.064062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.064062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.115002 (E_RNA) where: Base-Base interactions energy: -177.070 where: short stacking energy: -107.036 Base-Backbone interact. energy: -0.009 local terms energy: -107.036430 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -27.702 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -272.470729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.470729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.479305 (E_RNA) where: Base-Base interactions energy: -163.324 where: short stacking energy: -91.669 Base-Backbone interact. energy: -0.004 local terms energy: -109.150779 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -28.445 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: 174 Temperature: 1.000000 Total energy: -273.226287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.226287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.271859 (E_RNA) where: Base-Base interactions energy: -172.075 where: short stacking energy: -96.047 Base-Backbone interact. energy: -0.379 local terms energy: -100.817695 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -231.436292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.436292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.725690 (E_RNA) where: Base-Base interactions energy: -142.271 where: short stacking energy: -75.292 Base-Backbone interact. energy: -0.662 local terms energy: -91.792822 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -232.719661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.719661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.857373 (E_RNA) where: Base-Base interactions energy: -136.474 where: short stacking energy: -69.505 Base-Backbone interact. energy: -0.144 local terms energy: -96.239045 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -199.491910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.491910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.783071 (E_RNA) where: Base-Base interactions energy: -118.299 where: short stacking energy: -60.703 Base-Backbone interact. energy: -0.468 local terms energy: -81.016121 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -203.317994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.317994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.341127 (E_RNA) where: Base-Base interactions energy: -121.249 where: short stacking energy: -65.201 Base-Backbone interact. energy: 1.137 local terms energy: -83.229039 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -17.119 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: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -200.808666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.808666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.937472 (E_RNA) where: Base-Base interactions energy: -117.650 where: short stacking energy: -67.383 Base-Backbone interact. energy: -0.070 local terms energy: -83.217266 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -19.426 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: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -178.794792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.794792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.896236 (E_RNA) where: Base-Base interactions energy: -100.038 where: short stacking energy: -48.273 Base-Backbone interact. energy: -1.385 local terms energy: -77.473125 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -8.169 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: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -168.007072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.007072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.302561 (E_RNA) where: Base-Base interactions energy: -99.489 where: short stacking energy: -46.635 Base-Backbone interact. energy: 0.276 local terms energy: -69.089650 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -301.740725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.740725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.802441 (E_RNA) where: Base-Base interactions energy: -186.547 where: short stacking energy: -111.469 Base-Backbone interact. energy: -1.291 local terms energy: -113.964359 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -273.001776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.001776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.007487 (E_RNA) where: Base-Base interactions energy: -162.456 where: short stacking energy: -92.314 Base-Backbone interact. energy: -0.591 local terms energy: -109.960686 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -27.347 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: 175 Temperature: 1.000000 Total energy: -258.222481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.222481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.249271 (E_RNA) where: Base-Base interactions energy: -156.582 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.109 local terms energy: -101.558175 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -244.043636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.043636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.063017 (E_RNA) where: Base-Base interactions energy: -146.144 where: short stacking energy: -82.661 Base-Backbone interact. energy: -0.009 local terms energy: -97.909448 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -22.194 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: 175 Temperature: 1.100000 Total energy: -216.955471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.955471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.219634 (E_RNA) where: Base-Base interactions energy: -136.030 where: short stacking energy: -71.902 Base-Backbone interact. energy: -0.052 local terms energy: -83.136855 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -210.035141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.035141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.176866 (E_RNA) where: Base-Base interactions energy: -122.974 where: short stacking energy: -67.281 Base-Backbone interact. energy: -1.412 local terms energy: -85.791079 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -21.479 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -206.875301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.875301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.359907 (E_RNA) where: Base-Base interactions energy: -123.059 where: short stacking energy: -66.021 Base-Backbone interact. energy: -0.103 local terms energy: -84.198293 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -10.570 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -194.934846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.934846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.550345 (E_RNA) where: Base-Base interactions energy: -119.633 where: short stacking energy: -53.603 Base-Backbone interact. energy: -0.221 local terms energy: -75.697124 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -184.144340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.144340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.145963 (E_RNA) where: Base-Base interactions energy: -108.118 where: short stacking energy: -49.773 Base-Backbone interact. energy: -1.263 local terms energy: -74.764685 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -10.890 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: 175 Temperature: 1.350000 Total energy: -167.523541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.523541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.759045 (E_RNA) where: Base-Base interactions energy: -93.866 where: short stacking energy: -43.108 Base-Backbone interact. energy: -0.647 local terms energy: -73.246169 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -6.459 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: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -288.118017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.118017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.156063 (E_RNA) where: Base-Base interactions energy: -178.677 where: short stacking energy: -105.596 Base-Backbone interact. energy: -1.174 local terms energy: -108.304979 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -27.981 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: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -281.081573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.081573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.191879 (E_RNA) where: Base-Base interactions energy: -167.818 where: short stacking energy: -100.776 Base-Backbone interact. energy: -0.000 local terms energy: -113.373242 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -30.510 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -234.404515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.404515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.550662 (E_RNA) where: Base-Base interactions energy: -145.400 where: short stacking energy: -84.559 Base-Backbone interact. energy: -0.083 local terms energy: -89.067756 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -258.608542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.608542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.612106 (E_RNA) where: Base-Base interactions energy: -154.127 where: short stacking energy: -94.687 Base-Backbone interact. energy: 0.303 local terms energy: -104.787673 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -29.326 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: 176 Temperature: 1.100000 Total energy: -237.311156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.311156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.316895 (E_RNA) where: Base-Base interactions energy: -134.111 where: short stacking energy: -70.613 Base-Backbone interact. energy: -0.024 local terms energy: -103.181717 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -27.404 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: 176 Temperature: 1.150000 Total energy: -211.502283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.502283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.554641 (E_RNA) where: Base-Base interactions energy: -118.962 where: short stacking energy: -65.092 Base-Backbone interact. energy: -0.016 local terms energy: -92.576640 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -228.677347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.677347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.700638 (E_RNA) where: Base-Base interactions energy: -141.131 where: short stacking energy: -76.134 Base-Backbone interact. energy: -0.051 local terms energy: -87.518328 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -19.222 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: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -186.956104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.956104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.104851 (E_RNA) where: Base-Base interactions energy: -121.130 where: short stacking energy: -50.678 Base-Backbone interact. energy: -0.462 local terms energy: -65.512409 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -6.658 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: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -195.494772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.494772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.415514 (E_RNA) where: Base-Base interactions energy: -122.967 where: short stacking energy: -66.235 Base-Backbone interact. energy: -0.096 local terms energy: -76.352145 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -16.185 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -168.159415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.159415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.595549 (E_RNA) where: Base-Base interactions energy: -102.536 where: short stacking energy: -51.111 Base-Backbone interact. energy: -0.556 local terms energy: -65.503727 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -8.192 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -10.701 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: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -271.345515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.345515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.349098 (E_RNA) where: Base-Base interactions energy: -169.793 where: short stacking energy: -91.162 Base-Backbone interact. energy: -0.033 local terms energy: -101.523425 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -24.756 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: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -276.180955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.180955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.181114 (E_RNA) where: Base-Base interactions energy: -164.015 where: short stacking energy: -100.998 Base-Backbone interact. energy: -0.028 local terms energy: -112.137936 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -34.296 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: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -260.560997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.560997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.867906 (E_RNA) where: Base-Base interactions energy: -158.059 where: short stacking energy: -96.450 Base-Backbone interact. energy: 1.273 local terms energy: -104.082442 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -29.183 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: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -251.061646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.061646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.085643 (E_RNA) where: Base-Base interactions energy: -151.956 where: short stacking energy: -82.460 Base-Backbone interact. energy: -0.012 local terms energy: -99.117996 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -22.880 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: 177 Temperature: 1.100000 Total energy: -227.129966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.129966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.149765 (E_RNA) where: Base-Base interactions energy: -135.501 where: short stacking energy: -71.850 Base-Backbone interact. energy: -0.276 local terms energy: -91.372163 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -19.992 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: 177 Temperature: 1.150000 Total energy: -221.047727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.047727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.088911 (E_RNA) where: Base-Base interactions energy: -140.626 where: short stacking energy: -69.397 Base-Backbone interact. energy: -0.009 local terms energy: -80.454562 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -189.005442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.005442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.048500 (E_RNA) where: Base-Base interactions energy: -104.969 where: short stacking energy: -53.608 Base-Backbone interact. energy: -0.206 local terms energy: -83.873680 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -8.767 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: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -195.263447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.263447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.785528 (E_RNA) where: Base-Base interactions energy: -123.164 where: short stacking energy: -68.602 Base-Backbone interact. energy: -0.140 local terms energy: -75.481595 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -184.801609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.801609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.839440 (E_RNA) where: Base-Base interactions energy: -105.682 where: short stacking energy: -48.934 Base-Backbone interact. energy: -0.507 local terms energy: -78.649704 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -9.843 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: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -150.805707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.805707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.805707 (E_RNA) where: Base-Base interactions energy: -85.572 where: short stacking energy: -34.344 Base-Backbone interact. energy: 0.911 local terms energy: -66.145051 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: 3.838 Dist. restrs. and SS energy: -0.000 (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: 178 Temperature: 0.900000 Total energy: -279.384479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.384479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.587215 (E_RNA) where: Base-Base interactions energy: -168.401 where: short stacking energy: -100.259 Base-Backbone interact. energy: -0.527 local terms energy: -110.659071 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -273.707492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.707492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.732824 (E_RNA) where: Base-Base interactions energy: -171.771 where: short stacking energy: -89.773 Base-Backbone interact. energy: -0.078 local terms energy: -101.883413 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -258.325850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.325850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.367371 (E_RNA) where: Base-Base interactions energy: -163.716 where: short stacking energy: -91.305 Base-Backbone interact. energy: -0.136 local terms energy: -94.515244 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -253.719797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.719797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.803885 (E_RNA) where: Base-Base interactions energy: -154.471 where: short stacking energy: -83.568 Base-Backbone interact. energy: 0.077 local terms energy: -99.410405 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -236.927633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.927633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.980230 (E_RNA) where: Base-Base interactions energy: -144.555 where: short stacking energy: -84.766 Base-Backbone interact. energy: -0.099 local terms energy: -92.325650 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -21.302 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: 178 Temperature: 1.150000 Total energy: -234.885760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.885760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.913771 (E_RNA) where: Base-Base interactions energy: -139.455 where: short stacking energy: -74.567 Base-Backbone interact. energy: 0.414 local terms energy: -95.873148 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -22.702 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: 178 Temperature: 1.200000 Total energy: -175.962337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.962337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.535815 (E_RNA) where: Base-Base interactions energy: -106.547 where: short stacking energy: -53.702 Base-Backbone interact. energy: -0.379 local terms energy: -71.610329 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -185.604470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.604470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.995331 (E_RNA) where: Base-Base interactions energy: -120.964 where: short stacking energy: -59.920 Base-Backbone interact. energy: -0.531 local terms energy: -66.500304 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -9.384 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -183.382951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.382951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.422039 (E_RNA) where: Base-Base interactions energy: -110.562 where: short stacking energy: -51.899 Base-Backbone interact. energy: -0.754 local terms energy: -72.106026 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -6.527 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -174.981095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.981095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.659061 (E_RNA) where: Base-Base interactions energy: -105.493 where: short stacking energy: -54.420 Base-Backbone interact. energy: -0.426 local terms energy: -72.740725 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -11.382 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -277.864187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.864187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.979575 (E_RNA) where: Base-Base interactions energy: -171.721 where: short stacking energy: -99.087 Base-Backbone interact. energy: 0.437 local terms energy: -106.695403 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -28.833 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -279.599609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.599609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.121432 (E_RNA) where: Base-Base interactions energy: -169.687 where: short stacking energy: -98.785 Base-Backbone interact. energy: -0.005 local terms energy: -110.429216 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -237.401120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.401120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.401120 (E_RNA) where: Base-Base interactions energy: -146.319 where: short stacking energy: -79.507 Base-Backbone interact. energy: -0.599 local terms energy: -90.482855 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -216.728909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.728909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.984766 (E_RNA) where: Base-Base interactions energy: -130.029 where: short stacking energy: -67.224 Base-Backbone interact. energy: -1.141 local terms energy: -86.814982 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -242.752648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.752648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.752648 (E_RNA) where: Base-Base interactions energy: -155.836 where: short stacking energy: -86.177 Base-Backbone interact. energy: -0.410 local terms energy: -86.506066 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -20.065 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: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -210.502882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.502882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.081573 (E_RNA) where: Base-Base interactions energy: -129.314 where: short stacking energy: -67.751 Base-Backbone interact. energy: 0.223 local terms energy: -83.990232 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -188.037289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.037289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.044807 (E_RNA) where: Base-Base interactions energy: -107.701 where: short stacking energy: -58.694 Base-Backbone interact. energy: 0.020 local terms energy: -80.364131 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -192.003196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.003196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.354098 (E_RNA) where: Base-Base interactions energy: -114.625 where: short stacking energy: -60.261 Base-Backbone interact. energy: -0.246 local terms energy: -79.483115 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -174.155697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.155697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.163626 (E_RNA) where: Base-Base interactions energy: -99.713 where: short stacking energy: -40.313 Base-Backbone interact. energy: -0.171 local terms energy: -74.279784 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -3.958 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: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -195.491178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.491178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.540512 (E_RNA) where: Base-Base interactions energy: -122.809 where: short stacking energy: -55.161 Base-Backbone interact. energy: -0.213 local terms energy: -72.518621 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -9.330 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: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -285.578340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.578340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.917825 (E_RNA) where: Base-Base interactions energy: -171.288 where: short stacking energy: -111.590 Base-Backbone interact. energy: -0.297 local terms energy: -114.333053 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -32.914 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: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -246.147889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.147889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.190617 (E_RNA) where: Base-Base interactions energy: -136.546 where: short stacking energy: -79.037 Base-Backbone interact. energy: -0.094 local terms energy: -109.550597 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -22.388 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: 180 Temperature: 1.000000 Total energy: -263.637944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.637944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.641515 (E_RNA) where: Base-Base interactions energy: -167.059 where: short stacking energy: -92.292 Base-Backbone interact. energy: -0.044 local terms energy: -96.538108 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -217.119265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.119265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.832629 (E_RNA) where: Base-Base interactions energy: -138.556 where: short stacking energy: -68.378 Base-Backbone interact. energy: 1.027 local terms energy: -85.303921 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. 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: -220.598660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.598660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.633910 (E_RNA) where: Base-Base interactions energy: -130.860 where: short stacking energy: -70.955 Base-Backbone interact. energy: -0.703 local terms energy: -89.071546 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -20.147 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: 180 Temperature: 1.150000 Total energy: -210.728348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.728348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.237937 (E_RNA) where: Base-Base interactions energy: -130.677 where: short stacking energy: -70.373 Base-Backbone interact. energy: -0.276 local terms energy: -82.284624 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -204.559188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.559188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.063275 (E_RNA) where: Base-Base interactions energy: -127.781 where: short stacking energy: -64.768 Base-Backbone interact. energy: -0.473 local terms energy: -78.809544 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -8.474 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -180.636854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.636854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.669204 (E_RNA) where: Base-Base interactions energy: -106.113 where: short stacking energy: -46.543 Base-Backbone interact. energy: -0.501 local terms energy: -74.056105 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -204.719216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.719216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.818297 (E_RNA) where: Base-Base interactions energy: -121.838 where: short stacking energy: -57.760 Base-Backbone interact. energy: -0.013 local terms energy: -82.967725 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -15.157 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: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -141.041731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.041731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.540525 (E_RNA) where: Base-Base interactions energy: -81.140 where: short stacking energy: -41.769 Base-Backbone interact. energy: -0.037 local terms energy: -60.363205 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: 1.504 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -289.642451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.642451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.850000 (E_RNA) where: Base-Base interactions energy: -177.597 where: short stacking energy: -104.024 Base-Backbone interact. energy: -0.002 local terms energy: -112.250044 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -35.793 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: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -256.840408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.840408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.848715 (E_RNA) where: Base-Base interactions energy: -161.441 where: short stacking energy: -87.952 Base-Backbone interact. energy: -0.035 local terms energy: -95.372070 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -21.575 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: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -252.536428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.536428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.555163 (E_RNA) where: Base-Base interactions energy: -159.066 where: short stacking energy: -73.558 Base-Backbone interact. energy: 0.845 local terms energy: -94.334122 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -19.903 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: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -233.132215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.132215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.841578 (E_RNA) where: Base-Base interactions energy: -144.500 where: short stacking energy: -67.429 Base-Backbone interact. energy: -0.743 local terms energy: -89.598090 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. 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: -236.259331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.259331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.259331 (E_RNA) where: Base-Base interactions energy: -147.368 where: short stacking energy: -80.759 Base-Backbone interact. energy: -0.001 local terms energy: -88.890819 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -20.507 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: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -213.117671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.117671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.118987 (E_RNA) where: Base-Base interactions energy: -126.130 where: short stacking energy: -70.119 Base-Backbone interact. energy: 0.617 local terms energy: -87.605344 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -18.464 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: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -209.424193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.424193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.373162 (E_RNA) where: Base-Base interactions energy: -117.684 where: short stacking energy: -68.024 Base-Backbone interact. energy: -0.093 local terms energy: -93.595678 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -207.413928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.413928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.459322 (E_RNA) where: Base-Base interactions energy: -131.467 where: short stacking energy: -69.744 Base-Backbone interact. energy: -0.465 local terms energy: -75.527410 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -15.992 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: 181 Temperature: 1.300000 Total energy: -185.196236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.196236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.384691 (E_RNA) where: Base-Base interactions energy: -108.827 where: short stacking energy: -53.048 Base-Backbone interact. energy: -0.228 local terms energy: -76.329625 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -11.555 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -162.461546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.461546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.873611 (E_RNA) where: Base-Base interactions energy: -96.490 where: short stacking energy: -50.750 Base-Backbone interact. energy: -0.194 local terms energy: -66.189743 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -295.708913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.708913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.731995 (E_RNA) where: Base-Base interactions energy: -179.648 where: short stacking energy: -109.780 Base-Backbone interact. energy: -0.769 local terms energy: -115.315698 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -277.664672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.664672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.709356 (E_RNA) where: Base-Base interactions energy: -167.196 where: short stacking energy: -93.787 Base-Backbone interact. energy: -0.004 local terms energy: -110.509444 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -28.193 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: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -257.156164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.156164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.284926 (E_RNA) where: Base-Base interactions energy: -154.733 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.603 local terms energy: -101.948542 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -225.739535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.739535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.531696 (E_RNA) where: Base-Base interactions energy: -131.613 where: short stacking energy: -77.722 Base-Backbone interact. energy: -0.334 local terms energy: -96.584654 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -221.493635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.493635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.516718 (E_RNA) where: Base-Base interactions energy: -129.993 where: short stacking energy: -70.775 Base-Backbone interact. energy: -0.116 local terms energy: -91.408347 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -13.152 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: 182 Temperature: 1.150000 Total energy: -212.190686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.190686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.788316 (E_RNA) where: Base-Base interactions energy: -121.630 where: short stacking energy: -74.923 Base-Backbone interact. energy: 0.090 local terms energy: -91.248338 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -205.513281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.513281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.088628 (E_RNA) where: Base-Base interactions energy: -125.705 where: short stacking energy: -61.748 Base-Backbone interact. energy: -0.545 local terms energy: -80.837894 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -14.100 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -191.745514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.745514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.783842 (E_RNA) where: Base-Base interactions energy: -123.101 where: short stacking energy: -54.438 Base-Backbone interact. energy: -0.216 local terms energy: -68.466636 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -7.561 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: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -209.360272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.360272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.555078 (E_RNA) where: Base-Base interactions energy: -123.664 where: short stacking energy: -74.611 Base-Backbone interact. energy: 2.109 local terms energy: -88.000456 where: bonds (distance) C4'-P energy: -10.079 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -182.040980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.040980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.504361 (E_RNA) where: Base-Base interactions energy: -104.629 where: short stacking energy: -52.067 Base-Backbone interact. energy: -0.431 local terms energy: -79.444189 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -8.928 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: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -277.034837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.034837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.072096 (E_RNA) where: Base-Base interactions energy: -170.005 where: short stacking energy: -99.947 Base-Backbone interact. energy: 1.027 local terms energy: -108.094266 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -271.047089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.047089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.115502 (E_RNA) where: Base-Base interactions energy: -174.918 where: short stacking energy: -95.932 Base-Backbone interact. energy: -0.146 local terms energy: -96.051673 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -23.286 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: 183 Temperature: 1.000000 Total energy: -257.125654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.125654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.130485 (E_RNA) where: Base-Base interactions energy: -158.113 where: short stacking energy: -85.238 Base-Backbone interact. energy: -1.003 local terms energy: -98.014416 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -20.390 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: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -246.881460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.881460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.881460 (E_RNA) where: Base-Base interactions energy: -148.319 where: short stacking energy: -83.195 Base-Backbone interact. energy: -1.369 local terms energy: -97.193631 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -13.637 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: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -213.057118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.057118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.892370 (E_RNA) where: Base-Base interactions energy: -136.310 where: short stacking energy: -76.335 Base-Backbone interact. energy: 0.014 local terms energy: -78.596659 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -219.674165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.674165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.833440 (E_RNA) where: Base-Base interactions energy: -137.353 where: short stacking energy: -69.529 Base-Backbone interact. energy: -0.280 local terms energy: -85.200840 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -221.674123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.674123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.771756 (E_RNA) where: Base-Base interactions energy: -128.640 where: short stacking energy: -67.277 Base-Backbone interact. energy: -0.194 local terms energy: -92.937367 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -19.892 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: 183 Temperature: 1.250000 Total energy: -209.728738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.728738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.651456 (E_RNA) where: Base-Base interactions energy: -130.357 where: short stacking energy: -63.710 Base-Backbone interact. energy: 1.323 local terms energy: -83.616973 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -208.595760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.595760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.617468 (E_RNA) where: Base-Base interactions energy: -121.568 where: short stacking energy: -62.449 Base-Backbone interact. energy: -0.406 local terms energy: -86.643605 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -13.350 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: 183 Temperature: 1.350000 Total energy: -177.966880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.966880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.490321 (E_RNA) where: Base-Base interactions energy: -107.763 where: short stacking energy: -45.818 Base-Backbone interact. energy: -0.113 local terms energy: -72.613891 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -277.654571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.654571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.698528 (E_RNA) where: Base-Base interactions energy: -169.389 where: short stacking energy: -97.894 Base-Backbone interact. energy: -0.855 local terms energy: -107.455020 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -269.508996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.508996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.508996 (E_RNA) where: Base-Base interactions energy: -164.390 where: short stacking energy: -92.487 Base-Backbone interact. energy: 0.130 local terms energy: -105.249802 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -24.197 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: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -245.549141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.549141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.554364 (E_RNA) where: Base-Base interactions energy: -134.926 where: short stacking energy: -76.259 Base-Backbone interact. energy: -0.324 local terms energy: -110.303964 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -25.447 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: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -260.464604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.464604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.464604 (E_RNA) where: Base-Base interactions energy: -157.612 where: short stacking energy: -89.318 Base-Backbone interact. energy: -0.101 local terms energy: -102.752054 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -24.094 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: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -229.458426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.458426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.748979 (E_RNA) where: Base-Base interactions energy: -143.822 where: short stacking energy: -81.875 Base-Backbone interact. energy: -0.133 local terms energy: -87.793395 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 2.291 (S_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: 184 Temperature: 1.150000 Total energy: -212.661301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.661301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.798496 (E_RNA) where: Base-Base interactions energy: -122.638 where: short stacking energy: -75.222 Base-Backbone interact. energy: -0.652 local terms energy: -91.507947 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -210.542671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.542671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.484407 (E_RNA) where: Base-Base interactions energy: -123.353 where: short stacking energy: -65.351 Base-Backbone interact. energy: 1.511 local terms energy: -89.642667 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -16.860 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -199.052094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.052094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.542270 (E_RNA) where: Base-Base interactions energy: -127.215 where: short stacking energy: -69.179 Base-Backbone interact. energy: -0.059 local terms energy: -74.268455 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -190.121322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.121322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.390097 (E_RNA) where: Base-Base interactions energy: -124.696 where: short stacking energy: -63.274 Base-Backbone interact. energy: -0.630 local terms energy: -65.064167 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -4.088 tors. eta vs tors. theta energy: -12.759 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -164.703277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.703277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.704337 (E_RNA) where: Base-Base interactions energy: -92.598 where: short stacking energy: -48.144 Base-Backbone interact. energy: -0.845 local terms energy: -71.261287 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -6.111 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: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -283.884600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.884600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.021755 (E_RNA) where: Base-Base interactions energy: -182.825 where: short stacking energy: -101.282 Base-Backbone interact. energy: -0.253 local terms energy: -100.943862 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -261.938541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.938541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.938541 (E_RNA) where: Base-Base interactions energy: -163.843 where: short stacking energy: -87.709 Base-Backbone interact. energy: -0.042 local terms energy: -98.053569 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -25.784 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: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -246.927998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.927998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.073622 (E_RNA) where: Base-Base interactions energy: -153.057 where: short stacking energy: -78.848 Base-Backbone interact. energy: -0.821 local terms energy: -93.195503 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -19.563 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: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -248.342809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.342809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.623150 (E_RNA) where: Base-Base interactions energy: -148.669 where: short stacking energy: -84.706 Base-Backbone interact. energy: -0.019 local terms energy: -99.934429 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -212.489443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.489443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.132550 (E_RNA) where: Base-Base interactions energy: -134.642 where: short stacking energy: -70.884 Base-Backbone interact. energy: -0.419 local terms energy: -80.071323 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -209.342381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.342381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.869861 (E_RNA) where: Base-Base interactions energy: -118.374 where: short stacking energy: -67.036 Base-Backbone interact. energy: -0.517 local terms energy: -92.978884 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -195.382151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.382151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.429772 (E_RNA) where: Base-Base interactions energy: -108.237 where: short stacking energy: -59.812 Base-Backbone interact. energy: -0.214 local terms energy: -86.979532 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -9.803 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: 185 Temperature: 1.250000 Total energy: -198.936879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.936879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.958347 (E_RNA) where: Base-Base interactions energy: -129.126 where: short stacking energy: -71.308 Base-Backbone interact. energy: -0.129 local terms energy: -69.703213 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -17.439 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: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -197.092442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.092442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.317076 (E_RNA) where: Base-Base interactions energy: -121.147 where: short stacking energy: -61.465 Base-Backbone interact. energy: -0.060 local terms energy: -76.110107 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -190.380238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.380238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.567216 (E_RNA) where: Base-Base interactions energy: -114.694 where: short stacking energy: -56.509 Base-Backbone interact. energy: -0.431 local terms energy: -75.442783 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -10.770 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -257.162066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.162066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.219913 (E_RNA) where: Base-Base interactions energy: -161.683 where: short stacking energy: -83.694 Base-Backbone interact. energy: -0.124 local terms energy: -95.412509 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -23.024 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: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -266.711376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.711376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.767560 (E_RNA) where: Base-Base interactions energy: -162.220 where: short stacking energy: -88.044 Base-Backbone interact. energy: -0.952 local terms energy: -103.595120 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -262.377875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.377875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.377875 (E_RNA) where: Base-Base interactions energy: -158.313 where: short stacking energy: -94.039 Base-Backbone interact. energy: -1.738 local terms energy: -102.327016 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -23.989 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: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -233.052905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.052905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.125500 (E_RNA) where: Base-Base interactions energy: -139.425 where: short stacking energy: -83.509 Base-Backbone interact. energy: -0.114 local terms energy: -93.586121 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -21.038 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: 186 Temperature: 1.100000 Total energy: -199.427274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.427274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.321917 (E_RNA) where: Base-Base interactions energy: -115.609 where: short stacking energy: -66.666 Base-Backbone interact. energy: -0.318 local terms energy: -86.395007 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -204.519943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.519943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.615847 (E_RNA) where: Base-Base interactions energy: -121.586 where: short stacking energy: -61.887 Base-Backbone interact. energy: -0.720 local terms energy: -82.309997 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -17.978 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: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -212.872844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.872844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.005640 (E_RNA) where: Base-Base interactions energy: -132.962 where: short stacking energy: -72.624 Base-Backbone interact. energy: -0.061 local terms energy: -79.982444 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -194.242359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.242359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.537072 (E_RNA) where: Base-Base interactions energy: -113.361 where: short stacking energy: -59.763 Base-Backbone interact. energy: -0.152 local terms energy: -81.023825 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -12.825 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -198.951884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.951884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.202747 (E_RNA) where: Base-Base interactions energy: -124.336 where: short stacking energy: -64.001 Base-Backbone interact. energy: -0.442 local terms energy: -74.425215 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -17.982 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: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -182.233756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.233756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.260237 (E_RNA) where: Base-Base interactions energy: -109.156 where: short stacking energy: -50.073 Base-Backbone interact. energy: -0.633 local terms energy: -72.471178 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -6.569 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: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -258.491027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.491027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.513502 (E_RNA) where: Base-Base interactions energy: -162.244 where: short stacking energy: -98.761 Base-Backbone interact. energy: 3.460 local terms energy: -99.729312 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -26.595 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -276.747799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.747799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.760825 (E_RNA) where: Base-Base interactions energy: -163.554 where: short stacking energy: -89.507 Base-Backbone interact. energy: -0.078 local terms energy: -113.128334 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -32.939 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: 187 Temperature: 1.000000 Total energy: -244.894400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.894400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.894400 (E_RNA) where: Base-Base interactions energy: -149.918 where: short stacking energy: -78.923 Base-Backbone interact. energy: -0.598 local terms energy: -94.378608 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -13.131 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: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -233.107650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.107650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.130365 (E_RNA) where: Base-Base interactions energy: -135.662 where: short stacking energy: -81.098 Base-Backbone interact. energy: -0.836 local terms energy: -96.633064 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -19.295 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: 187 Temperature: 1.100000 Total energy: -220.262595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.262595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.140576 (E_RNA) where: Base-Base interactions energy: -132.822 where: short stacking energy: -70.820 Base-Backbone interact. energy: 0.145 local terms energy: -90.464130 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -248.782609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.782609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.891104 (E_RNA) where: Base-Base interactions energy: -153.551 where: short stacking energy: -91.367 Base-Backbone interact. energy: -0.573 local terms energy: -94.766994 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -207.955006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.955006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.307704 (E_RNA) where: Base-Base interactions energy: -128.436 where: short stacking energy: -69.440 Base-Backbone interact. energy: -0.155 local terms energy: -79.716402 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -14.377 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: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -186.036950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.036950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.063180 (E_RNA) where: Base-Base interactions energy: -109.163 where: short stacking energy: -47.873 Base-Backbone interact. energy: -0.976 local terms energy: -75.924671 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -10.427 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: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -211.439366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.439366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.504738 (E_RNA) where: Base-Base interactions energy: -125.097 where: short stacking energy: -67.840 Base-Backbone interact. energy: -0.023 local terms energy: -86.384423 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -20.266 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: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -183.221051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.221051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.221051 (E_RNA) where: Base-Base interactions energy: -114.828 where: short stacking energy: -53.377 Base-Backbone interact. energy: 0.046 local terms energy: -68.439532 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -10.525 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: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -295.036037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.036037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.059037 (E_RNA) where: Base-Base interactions energy: -174.708 where: short stacking energy: -102.192 Base-Backbone interact. energy: -0.015 local terms energy: -120.335248 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -261.185362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.185362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.278655 (E_RNA) where: Base-Base interactions energy: -155.617 where: short stacking energy: -87.685 Base-Backbone interact. energy: -0.086 local terms energy: -105.575449 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -246.365457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.365457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.365457 (E_RNA) where: Base-Base interactions energy: -148.448 where: short stacking energy: -81.469 Base-Backbone interact. energy: -0.288 local terms energy: -97.629721 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -238.518945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.518945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.578157 (E_RNA) where: Base-Base interactions energy: -148.504 where: short stacking energy: -74.788 Base-Backbone interact. energy: 1.798 local terms energy: -91.871440 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -225.657477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.657477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.934321 (E_RNA) where: Base-Base interactions energy: -136.407 where: short stacking energy: -76.155 Base-Backbone interact. energy: -0.013 local terms energy: -89.514677 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -20.334 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: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -205.168979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.168979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.907698 (E_RNA) where: Base-Base interactions energy: -120.011 where: short stacking energy: -66.026 Base-Backbone interact. energy: -0.096 local terms energy: -88.800424 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -13.932 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -204.563537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.563537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.602469 (E_RNA) where: Base-Base interactions energy: -130.009 where: short stacking energy: -50.820 Base-Backbone interact. energy: -0.139 local terms energy: -74.454962 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -5.092 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: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -204.162324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.162324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.426149 (E_RNA) where: Base-Base interactions energy: -121.621 where: short stacking energy: -61.129 Base-Backbone interact. energy: -0.137 local terms energy: -82.668019 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -187.404524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.404524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.640512 (E_RNA) where: Base-Base interactions energy: -116.340 where: short stacking energy: -60.162 Base-Backbone interact. energy: 0.343 local terms energy: -71.643812 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -15.242 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: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -176.698483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.698483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.194583 (E_RNA) where: Base-Base interactions energy: -101.573 where: short stacking energy: -43.131 Base-Backbone interact. energy: -0.047 local terms energy: -75.574250 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -291.717654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.717654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.728867 (E_RNA) where: Base-Base interactions energy: -176.891 where: short stacking energy: -105.831 Base-Backbone interact. energy: -0.009 local terms energy: -114.828972 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -30.381 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: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -257.879374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.879374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.892286 (E_RNA) where: Base-Base interactions energy: -155.655 where: short stacking energy: -84.441 Base-Backbone interact. energy: -0.029 local terms energy: -102.208077 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -22.281 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: 189 Temperature: 1.000000 Total energy: -253.330466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.330466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.344163 (E_RNA) where: Base-Base interactions energy: -148.138 where: short stacking energy: -82.169 Base-Backbone interact. energy: -0.767 local terms energy: -104.439162 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -26.889 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: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -233.092673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.092673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.155154 (E_RNA) where: Base-Base interactions energy: -144.365 where: short stacking energy: -77.852 Base-Backbone interact. energy: -0.069 local terms energy: -88.720797 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -17.940 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: 189 Temperature: 1.100000 Total energy: -244.624707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.624707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.650457 (E_RNA) where: Base-Base interactions energy: -145.459 where: short stacking energy: -84.039 Base-Backbone interact. energy: -0.657 local terms energy: -98.534214 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -17.994 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: 189 Temperature: 1.150000 Total energy: -215.136720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.136720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.147365 (E_RNA) where: Base-Base interactions energy: -125.986 where: short stacking energy: -72.121 Base-Backbone interact. energy: -0.844 local terms energy: -88.317010 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -14.301 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: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -191.957554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.957554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.355361 (E_RNA) where: Base-Base interactions energy: -126.355 where: short stacking energy: -57.558 Base-Backbone interact. energy: -0.195 local terms energy: -67.805258 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -206.142843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.142843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.171477 (E_RNA) where: Base-Base interactions energy: -120.325 where: short stacking energy: -65.071 Base-Backbone interact. energy: -0.138 local terms energy: -85.708503 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -17.015 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: 189 Temperature: 1.300000 Total energy: -201.527682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.527682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.843717 (E_RNA) where: Base-Base interactions energy: -128.302 where: short stacking energy: -64.477 Base-Backbone interact. energy: -0.608 local terms energy: -72.934339 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -192.803559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.803559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.892152 (E_RNA) where: Base-Base interactions energy: -119.025 where: short stacking energy: -55.496 Base-Backbone interact. energy: -0.242 local terms energy: -73.624696 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -272.319651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.319651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.370863 (E_RNA) where: Base-Base interactions energy: -164.505 where: short stacking energy: -90.807 Base-Backbone interact. energy: -0.001 local terms energy: -107.864188 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -260.798058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.798058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.987819 (E_RNA) where: Base-Base interactions energy: -160.754 where: short stacking energy: -88.172 Base-Backbone interact. energy: -0.270 local terms energy: -99.963416 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -253.281639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.281639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.289185 (E_RNA) where: Base-Base interactions energy: -152.659 where: short stacking energy: -81.333 Base-Backbone interact. energy: 0.238 local terms energy: -100.868460 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -23.016 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: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -225.662328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.662328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.667284 (E_RNA) where: Base-Base interactions energy: -135.510 where: short stacking energy: -72.736 Base-Backbone interact. energy: -0.152 local terms energy: -90.004638 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -19.033 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: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -225.161730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.161730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.170292 (E_RNA) where: Base-Base interactions energy: -130.845 where: short stacking energy: -78.806 Base-Backbone interact. energy: -0.829 local terms energy: -93.496543 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -23.284 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: 190 Temperature: 1.150000 Total energy: -190.239291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.239291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.304209 (E_RNA) where: Base-Base interactions energy: -112.515 where: short stacking energy: -48.629 Base-Backbone interact. energy: -0.314 local terms energy: -77.475418 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -9.076 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -209.317997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.317997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.429701 (E_RNA) where: Base-Base interactions energy: -124.784 where: short stacking energy: -68.586 Base-Backbone interact. energy: -0.054 local terms energy: -84.591014 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -15.931 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: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -188.390426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.390426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.786820 (E_RNA) where: Base-Base interactions energy: -118.688 where: short stacking energy: -54.497 Base-Backbone interact. energy: -0.785 local terms energy: -71.313968 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -183.792358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.792358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.120795 (E_RNA) where: Base-Base interactions energy: -105.406 where: short stacking energy: -52.484 Base-Backbone interact. energy: -1.085 local terms energy: -77.629231 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -181.372793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.372793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.601550 (E_RNA) where: Base-Base interactions energy: -108.252 where: short stacking energy: -46.159 Base-Backbone interact. energy: 0.497 local terms energy: -73.847473 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -8.200 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: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -282.739727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.739727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.894841 (E_RNA) where: Base-Base interactions energy: -167.743 where: short stacking energy: -97.226 Base-Backbone interact. energy: -0.095 local terms energy: -115.056475 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -258.581657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.581657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.919778 (E_RNA) where: Base-Base interactions energy: -156.925 where: short stacking energy: -93.555 Base-Backbone interact. energy: -0.072 local terms energy: -101.922679 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -27.600 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: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -259.581368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.581368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.597402 (E_RNA) where: Base-Base interactions energy: -155.844 where: short stacking energy: -93.524 Base-Backbone interact. energy: -0.051 local terms energy: -103.702276 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -240.555934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.555934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.555934 (E_RNA) where: Base-Base interactions energy: -138.558 where: short stacking energy: -81.790 Base-Backbone interact. energy: -0.254 local terms energy: -101.744069 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -23.496 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: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -221.253660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.253660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.253660 (E_RNA) where: Base-Base interactions energy: -147.501 where: short stacking energy: -66.327 Base-Backbone interact. energy: -0.441 local terms energy: -73.312463 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -10.750 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -11.889 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: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -230.423272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.423272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.435756 (E_RNA) where: Base-Base interactions energy: -136.301 where: short stacking energy: -71.961 Base-Backbone interact. energy: -0.286 local terms energy: -93.848666 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -204.855602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.855602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.890048 (E_RNA) where: Base-Base interactions energy: -130.309 where: short stacking energy: -65.142 Base-Backbone interact. energy: -0.027 local terms energy: -74.554273 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -11.554 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: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -191.571858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.571858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.784211 (E_RNA) where: Base-Base interactions energy: -117.360 where: short stacking energy: -56.365 Base-Backbone interact. energy: -0.972 local terms energy: -73.451690 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -192.469771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.469771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.250489 (E_RNA) where: Base-Base interactions energy: -119.255 where: short stacking energy: -54.071 Base-Backbone interact. energy: -1.130 local terms energy: -74.865343 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -7.423 Dist. restrs. and SS energy: 2.781 (S_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: 191 Temperature: 1.350000 Total energy: -179.926381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.926381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.335542 (E_RNA) where: Base-Base interactions energy: -116.737 where: short stacking energy: -66.294 Base-Backbone interact. energy: 0.591 local terms energy: -66.190148 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -296.735670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.735670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.746245 (E_RNA) where: Base-Base interactions energy: -178.833 where: short stacking energy: -97.626 Base-Backbone interact. energy: -0.000 local terms energy: -117.912955 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -30.440 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: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -238.559235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.559235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.713677 (E_RNA) where: Base-Base interactions energy: -149.893 where: short stacking energy: -65.325 Base-Backbone interact. energy: -0.614 local terms energy: -88.206678 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -264.520534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.520534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.527578 (E_RNA) where: Base-Base interactions energy: -157.656 where: short stacking energy: -92.667 Base-Backbone interact. energy: -0.007 local terms energy: -106.864628 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -27.480 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: 192 Temperature: 1.050000 Total energy: -235.590290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.590290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.597509 (E_RNA) where: Base-Base interactions energy: -138.207 where: short stacking energy: -78.637 Base-Backbone interact. energy: -0.647 local terms energy: -96.743511 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -22.900 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: 192 Temperature: 1.100000 Total energy: -234.034246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.034246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.034246 (E_RNA) where: Base-Base interactions energy: -145.189 where: short stacking energy: -70.444 Base-Backbone interact. energy: -0.343 local terms energy: -88.502314 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -14.020 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -224.274581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.274581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.287883 (E_RNA) where: Base-Base interactions energy: -134.715 where: short stacking energy: -75.362 Base-Backbone interact. energy: -0.240 local terms energy: -89.332776 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -19.267 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: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -198.492270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.492270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.653197 (E_RNA) where: Base-Base interactions energy: -123.891 where: short stacking energy: -58.536 Base-Backbone interact. energy: 0.085 local terms energy: -74.847088 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -206.393267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.393267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.426565 (E_RNA) where: Base-Base interactions energy: -126.163 where: short stacking energy: -64.575 Base-Backbone interact. energy: -0.055 local terms energy: -80.208566 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -15.849 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: 192 Temperature: 1.300000 Total energy: -178.611984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.611984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.704743 (E_RNA) where: Base-Base interactions energy: -106.010 where: short stacking energy: -54.245 Base-Backbone interact. energy: -0.905 local terms energy: -71.790044 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -7.483 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: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -180.066211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.066211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.912817 (E_RNA) where: Base-Base interactions energy: -110.210 where: short stacking energy: -55.151 Base-Backbone interact. energy: -0.141 local terms energy: -70.562496 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -296.821397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.821397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.821397 (E_RNA) where: Base-Base interactions energy: -183.123 where: short stacking energy: -104.847 Base-Backbone interact. energy: -0.201 local terms energy: -113.496653 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -32.703 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: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -247.348721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.348721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.385429 (E_RNA) where: Base-Base interactions energy: -149.659 where: short stacking energy: -84.502 Base-Backbone interact. energy: -0.599 local terms energy: -97.127420 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -236.335907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.335907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.395729 (E_RNA) where: Base-Base interactions energy: -145.394 where: short stacking energy: -82.733 Base-Backbone interact. energy: -0.392 local terms energy: -90.610267 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -22.252 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: 193 Temperature: 1.050000 Total energy: -245.261609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.261609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.348414 (E_RNA) where: Base-Base interactions energy: -142.773 where: short stacking energy: -79.427 Base-Backbone interact. energy: -0.017 local terms energy: -102.558425 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -244.504424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.504424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.575588 (E_RNA) where: Base-Base interactions energy: -151.327 where: short stacking energy: -75.547 Base-Backbone interact. energy: -0.016 local terms energy: -93.232083 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -207.141138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.141138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.185000 (E_RNA) where: Base-Base interactions energy: -126.216 where: short stacking energy: -72.622 Base-Backbone interact. energy: -0.484 local terms energy: -80.485300 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -204.872057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.872057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.922057 (E_RNA) where: Base-Base interactions energy: -122.344 where: short stacking energy: -66.960 Base-Backbone interact. energy: -0.457 local terms energy: -82.121852 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: -17.428 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -198.205267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.205267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.225648 (E_RNA) where: Base-Base interactions energy: -132.817 where: short stacking energy: -57.364 Base-Backbone interact. energy: -0.819 local terms energy: -64.589967 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -11.308 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: 193 Temperature: 1.300000 Total energy: -191.371882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.371882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.371882 (E_RNA) where: Base-Base interactions energy: -118.710 where: short stacking energy: -58.966 Base-Backbone interact. energy: 0.306 local terms energy: -72.967305 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -12.404 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: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -182.323947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.323947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.452189 (E_RNA) where: Base-Base interactions energy: -102.790 where: short stacking energy: -52.280 Base-Backbone interact. energy: -0.084 local terms energy: -79.578692 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -14.208 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -285.908494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.908494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.933802 (E_RNA) where: Base-Base interactions energy: -178.988 where: short stacking energy: -97.574 Base-Backbone interact. energy: -0.159 local terms energy: -106.786680 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -27.480 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: 194 Temperature: 0.950000 Total energy: -244.270872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.270872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.503162 (E_RNA) where: Base-Base interactions energy: -143.154 where: short stacking energy: -78.393 Base-Backbone interact. energy: -0.057 local terms energy: -101.292533 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -19.086 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: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -233.777976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.777976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.893725 (E_RNA) where: Base-Base interactions energy: -150.094 where: short stacking energy: -73.860 Base-Backbone interact. energy: -0.238 local terms energy: -83.561555 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -13.207 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: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -245.180385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.180385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.205064 (E_RNA) where: Base-Base interactions energy: -149.013 where: short stacking energy: -88.736 Base-Backbone interact. energy: -0.998 local terms energy: -95.193645 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -26.379 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: 194 Temperature: 1.100000 Total energy: -214.994679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.994679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.346964 (E_RNA) where: Base-Base interactions energy: -123.273 where: short stacking energy: -73.357 Base-Backbone interact. energy: -0.024 local terms energy: -92.050237 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -18.615 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: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -227.315787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.315787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.333082 (E_RNA) where: Base-Base interactions energy: -145.104 where: short stacking energy: -64.208 Base-Backbone interact. energy: -0.327 local terms energy: -81.902225 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -13.836 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: 194 Temperature: 1.200000 Total energy: -207.994295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.994295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.040735 (E_RNA) where: Base-Base interactions energy: -126.813 where: short stacking energy: -69.396 Base-Backbone interact. energy: -0.182 local terms energy: -81.046275 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -9.808 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -202.557758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.557758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.632933 (E_RNA) where: Base-Base interactions energy: -114.418 where: short stacking energy: -57.447 Base-Backbone interact. energy: -0.397 local terms energy: -87.818130 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -190.114611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.114611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.041734 (E_RNA) where: Base-Base interactions energy: -118.202 where: short stacking energy: -58.014 Base-Backbone interact. energy: -0.653 local terms energy: -74.187413 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -8.183 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -174.453868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.453868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.957207 (E_RNA) where: Base-Base interactions energy: -104.127 where: short stacking energy: -55.034 Base-Backbone interact. energy: -0.386 local terms energy: -72.444252 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -284.458225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.458225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.458225 (E_RNA) where: Base-Base interactions energy: -172.621 where: short stacking energy: -95.005 Base-Backbone interact. energy: -0.047 local terms energy: -111.790143 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -31.709 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: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -247.250603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.250603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.250603 (E_RNA) where: Base-Base interactions energy: -150.229 where: short stacking energy: -80.600 Base-Backbone interact. energy: -0.377 local terms energy: -96.644443 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -244.932544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.932544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.952235 (E_RNA) where: Base-Base interactions energy: -149.936 where: short stacking energy: -83.004 Base-Backbone interact. energy: -0.086 local terms energy: -94.929331 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -18.682 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: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -249.248164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.248164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.261071 (E_RNA) where: Base-Base interactions energy: -146.303 where: short stacking energy: -86.574 Base-Backbone interact. energy: -0.356 local terms energy: -102.602408 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -217.237081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.237081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.268024 (E_RNA) where: Base-Base interactions energy: -131.210 where: short stacking energy: -72.291 Base-Backbone interact. energy: -0.472 local terms energy: -85.585549 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -16.426 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: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -222.451868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.451868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.451868 (E_RNA) where: Base-Base interactions energy: -133.543 where: short stacking energy: -75.636 Base-Backbone interact. energy: -0.069 local terms energy: -88.840208 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -21.049 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: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -205.790788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.790788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.141974 (E_RNA) where: Base-Base interactions energy: -125.701 where: short stacking energy: -62.358 Base-Backbone interact. energy: -0.822 local terms energy: -79.619327 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -11.258 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -190.368994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.368994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.392633 (E_RNA) where: Base-Base interactions energy: -127.425 where: short stacking energy: -50.592 Base-Backbone interact. energy: -0.102 local terms energy: -65.865363 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -182.834039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.834039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.848337 (E_RNA) where: Base-Base interactions energy: -105.676 where: short stacking energy: -50.749 Base-Backbone interact. energy: -0.179 local terms energy: -76.993089 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -6.018 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: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -164.113582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.113582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.175502 (E_RNA) where: Base-Base interactions energy: -93.158 where: short stacking energy: -51.045 Base-Backbone interact. energy: -0.589 local terms energy: -73.428546 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -10.249 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -291.137171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.137171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.140227 (E_RNA) where: Base-Base interactions energy: -181.298 where: short stacking energy: -100.550 Base-Backbone interact. energy: 0.531 local terms energy: -110.373803 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -27.478 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: 196 Temperature: 0.950000 Total energy: -251.133017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.133017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.138757 (E_RNA) where: Base-Base interactions energy: -155.075 where: short stacking energy: -85.518 Base-Backbone interact. energy: -0.065 local terms energy: -95.998019 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -21.329 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: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -250.232899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.232899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.267125 (E_RNA) where: Base-Base interactions energy: -156.477 where: short stacking energy: -90.726 Base-Backbone interact. energy: -0.111 local terms energy: -93.679251 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -233.230396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.230396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.242755 (E_RNA) where: Base-Base interactions energy: -142.581 where: short stacking energy: -79.307 Base-Backbone interact. energy: -0.168 local terms energy: -90.494041 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -25.266 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -197.789220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.789220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.652750 (E_RNA) where: Base-Base interactions energy: -119.916 where: short stacking energy: -69.860 Base-Backbone interact. energy: -0.216 local terms energy: -80.520704 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -230.384480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.384480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.599614 (E_RNA) where: Base-Base interactions energy: -136.637 where: short stacking energy: -71.572 Base-Backbone interact. energy: -0.256 local terms energy: -93.706453 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -26.138 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: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -200.997570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.997570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.400473 (E_RNA) where: Base-Base interactions energy: -138.220 where: short stacking energy: -62.940 Base-Backbone interact. energy: -0.824 local terms energy: -64.357039 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -206.982726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.982726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.099304 (E_RNA) where: Base-Base interactions energy: -114.947 where: short stacking energy: -62.398 Base-Backbone interact. energy: -0.376 local terms energy: -91.776305 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -13.961 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -200.919636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.919636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.960576 (E_RNA) where: Base-Base interactions energy: -124.970 where: short stacking energy: -70.184 Base-Backbone interact. energy: -0.193 local terms energy: -75.797982 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -14.825 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: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -169.479330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.479330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.659234 (E_RNA) where: Base-Base interactions energy: -94.087 where: short stacking energy: -41.076 Base-Backbone interact. energy: -0.201 local terms energy: -75.370433 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -7.115 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: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -271.460391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.460391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.471015 (E_RNA) where: Base-Base interactions energy: -170.854 where: short stacking energy: -103.595 Base-Backbone interact. energy: -0.011 local terms energy: -100.606499 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -285.409537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.409537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.436528 (E_RNA) where: Base-Base interactions energy: -183.761 where: short stacking energy: -107.458 Base-Backbone interact. energy: -0.092 local terms energy: -101.583028 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -31.584 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: 197 Temperature: 1.000000 Total energy: -246.644535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.644535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.644535 (E_RNA) where: Base-Base interactions energy: -148.477 where: short stacking energy: -85.712 Base-Backbone interact. energy: -2.250 local terms energy: -95.918204 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -18.529 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: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -238.407128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.407128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.407301 (E_RNA) where: Base-Base interactions energy: -144.081 where: short stacking energy: -75.045 Base-Backbone interact. energy: -0.678 local terms energy: -93.648304 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 0.000 (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: 197 Temperature: 1.100000 Total energy: -219.072755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.072755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.195768 (E_RNA) where: Base-Base interactions energy: -129.579 where: short stacking energy: -63.103 Base-Backbone interact. energy: -0.417 local terms energy: -89.199692 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -227.651831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.651831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.832624 (E_RNA) where: Base-Base interactions energy: -139.268 where: short stacking energy: -75.023 Base-Backbone interact. energy: 0.312 local terms energy: -88.876554 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -25.634 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: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -203.765867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.765867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.413102 (E_RNA) where: Base-Base interactions energy: -131.287 where: short stacking energy: -64.259 Base-Backbone interact. energy: 1.622 local terms energy: -76.748092 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -200.467737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.467737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.467737 (E_RNA) where: Base-Base interactions energy: -113.877 where: short stacking energy: -58.430 Base-Backbone interact. energy: -0.179 local terms energy: -86.411763 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -15.117 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: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -196.603296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.603296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.866875 (E_RNA) where: Base-Base interactions energy: -113.434 where: short stacking energy: -60.129 Base-Backbone interact. energy: -0.299 local terms energy: -83.133903 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -13.841 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -182.908210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.908210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.985270 (E_RNA) where: Base-Base interactions energy: -118.412 where: short stacking energy: -59.234 Base-Backbone interact. energy: -0.067 local terms energy: -64.506327 where: bonds (distance) C4'-P energy: -8.301 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -12.158 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -290.564012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.564012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.720007 (E_RNA) where: Base-Base interactions energy: -187.889 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.068 local terms energy: -102.763613 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -245.777961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.777961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.104318 (E_RNA) where: Base-Base interactions energy: -144.247 where: short stacking energy: -84.863 Base-Backbone interact. energy: -0.243 local terms energy: -101.613442 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -244.723889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.723889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.888241 (E_RNA) where: Base-Base interactions energy: -150.254 where: short stacking energy: -78.716 Base-Backbone interact. energy: -0.610 local terms energy: -94.024820 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -19.587 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: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -230.128406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.128406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.317973 (E_RNA) where: Base-Base interactions energy: -148.867 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.175 local terms energy: -81.276131 where: bonds (distance) C4'-P energy: -8.621 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -253.171769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.171769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.251124 (E_RNA) where: Base-Base interactions energy: -147.476 where: short stacking energy: -88.471 Base-Backbone interact. energy: -0.111 local terms energy: -105.664188 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -26.864 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: 198 Temperature: 1.150000 Total energy: -221.379030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.379030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.490808 (E_RNA) where: Base-Base interactions energy: -140.186 where: short stacking energy: -62.047 Base-Backbone interact. energy: -0.935 local terms energy: -80.370316 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -18.689 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: 198 Temperature: 1.200000 Total energy: -196.475859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.475859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.830056 (E_RNA) where: Base-Base interactions energy: -114.632 where: short stacking energy: -63.587 Base-Backbone interact. energy: -0.013 local terms energy: -84.185146 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -212.455605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.455605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.510877 (E_RNA) where: Base-Base interactions energy: -126.458 where: short stacking energy: -64.043 Base-Backbone interact. energy: -0.540 local terms energy: -85.512442 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -11.774 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -197.066506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.066506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.179092 (E_RNA) where: Base-Base interactions energy: -115.205 where: short stacking energy: -59.888 Base-Backbone interact. energy: -0.204 local terms energy: -81.770053 where: bonds (distance) C4'-P energy: -9.474 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -172.438189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.438189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.055121 (E_RNA) where: Base-Base interactions energy: -95.871 where: short stacking energy: -47.034 Base-Backbone interact. energy: -0.046 local terms energy: -79.138324 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -9.685 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -287.433294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.433294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.483663 (E_RNA) where: Base-Base interactions energy: -181.352 where: short stacking energy: -97.477 Base-Backbone interact. energy: 0.062 local terms energy: -106.192982 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -237.454250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.454250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.972575 (E_RNA) where: Base-Base interactions energy: -148.042 where: short stacking energy: -86.721 Base-Backbone interact. energy: 0.126 local terms energy: -92.056667 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -245.468219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.468219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.502447 (E_RNA) where: Base-Base interactions energy: -145.234 where: short stacking energy: -82.367 Base-Backbone interact. energy: -0.179 local terms energy: -100.089147 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -20.792 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: 199 Temperature: 1.050000 Total energy: -234.637528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.637528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.684850 (E_RNA) where: Base-Base interactions energy: -147.888 where: short stacking energy: -77.037 Base-Backbone interact. energy: -0.095 local terms energy: -86.701959 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -215.912016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.912016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.940528 (E_RNA) where: Base-Base interactions energy: -131.013 where: short stacking energy: -70.338 Base-Backbone interact. energy: -1.455 local terms energy: -83.472748 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -19.211 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: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -206.201829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.201829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.918297 (E_RNA) where: Base-Base interactions energy: -130.506 where: short stacking energy: -69.744 Base-Backbone interact. energy: -0.206 local terms energy: -78.206709 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -226.898231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.898231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.971474 (E_RNA) where: Base-Base interactions energy: -135.762 where: short stacking energy: -80.129 Base-Backbone interact. energy: -0.028 local terms energy: -91.181105 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -212.295932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.295932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.398047 (E_RNA) where: Base-Base interactions energy: -129.948 where: short stacking energy: -58.729 Base-Backbone interact. energy: -0.379 local terms energy: -82.070355 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -9.587 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: 199 Temperature: 1.300000 Total energy: -204.717658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.717658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.793549 (E_RNA) where: Base-Base interactions energy: -118.178 where: short stacking energy: -59.817 Base-Backbone interact. energy: 0.504 local terms energy: -87.119829 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -15.723 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: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -159.331846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.331846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.735052 (E_RNA) where: Base-Base interactions energy: -93.590 where: short stacking energy: -56.063 Base-Backbone interact. energy: -0.514 local terms energy: -67.630784 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -7.393 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -276.725259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.725259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.949999 (E_RNA) where: Base-Base interactions energy: -162.707 where: short stacking energy: -99.494 Base-Backbone interact. energy: -0.052 local terms energy: -114.191357 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -247.823438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.823438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.720240 (E_RNA) where: Base-Base interactions energy: -155.266 where: short stacking energy: -89.067 Base-Backbone interact. energy: -0.284 local terms energy: -96.169701 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -263.856363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.856363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.908381 (E_RNA) where: Base-Base interactions energy: -154.972 where: short stacking energy: -90.882 Base-Backbone interact. energy: -0.192 local terms energy: -108.744385 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -28.829 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: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -225.279171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.279171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.381355 (E_RNA) where: Base-Base interactions energy: -135.324 where: short stacking energy: -73.674 Base-Backbone interact. energy: 0.731 local terms energy: -90.789087 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -218.524122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.524122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.304516 (E_RNA) where: Base-Base interactions energy: -140.077 where: short stacking energy: -76.867 Base-Backbone interact. energy: -0.093 local terms energy: -81.135015 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -209.782322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.782322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.928535 (E_RNA) where: Base-Base interactions energy: -130.548 where: short stacking energy: -58.819 Base-Backbone interact. energy: -0.601 local terms energy: -78.779921 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -13.686 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: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -214.378000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.378000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.485811 (E_RNA) where: Base-Base interactions energy: -129.398 where: short stacking energy: -63.750 Base-Backbone interact. energy: -0.211 local terms energy: -84.876382 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -198.682767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.682767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.822585 (E_RNA) where: Base-Base interactions energy: -127.177 where: short stacking energy: -70.265 Base-Backbone interact. energy: -0.128 local terms energy: -71.517711 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -7.668 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -176.320716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.320716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.405357 (E_RNA) where: Base-Base interactions energy: -97.978 where: short stacking energy: -53.039 Base-Backbone interact. energy: -0.880 local terms energy: -77.547601 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -9.941 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: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -193.891494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.891494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.933106 (E_RNA) where: Base-Base interactions energy: -118.552 where: short stacking energy: -54.846 Base-Backbone interact. energy: -0.890 local terms energy: -74.491174 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -13.048 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -280.039485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.039485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.039485 (E_RNA) where: Base-Base interactions energy: -170.812 where: short stacking energy: -99.394 Base-Backbone interact. energy: -0.198 local terms energy: -109.029282 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -28.885 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: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -250.376249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.376249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.379352 (E_RNA) where: Base-Base interactions energy: -155.842 where: short stacking energy: -81.889 Base-Backbone interact. energy: -0.430 local terms energy: -94.107395 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -21.911 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: 201 Temperature: 1.000000 Total energy: -249.716223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.716223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.041534 (E_RNA) where: Base-Base interactions energy: -155.785 where: short stacking energy: -68.128 Base-Backbone interact. energy: -1.184 local terms energy: -96.073132 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -257.687341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.687341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.928484 (E_RNA) where: Base-Base interactions energy: -160.245 where: short stacking energy: -91.543 Base-Backbone interact. energy: -0.136 local terms energy: -100.547443 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -227.010708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.010708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.013573 (E_RNA) where: Base-Base interactions energy: -137.958 where: short stacking energy: -61.414 Base-Backbone interact. energy: 0.438 local terms energy: -89.494204 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -16.602 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -230.365268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.365268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.551655 (E_RNA) where: Base-Base interactions energy: -139.775 where: short stacking energy: -79.211 Base-Backbone interact. energy: -0.213 local terms energy: -90.562833 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -17.332 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -219.396623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.396623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.421202 (E_RNA) where: Base-Base interactions energy: -124.830 where: short stacking energy: -62.923 Base-Backbone interact. energy: -0.183 local terms energy: -94.407799 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -22.566 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: 201 Temperature: 1.250000 Total energy: -204.980648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.980648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.167045 (E_RNA) where: Base-Base interactions energy: -125.491 where: short stacking energy: -65.899 Base-Backbone interact. energy: -0.008 local terms energy: -79.668024 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -178.675351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.675351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.675351 (E_RNA) where: Base-Base interactions energy: -117.322 where: short stacking energy: -60.884 Base-Backbone interact. energy: -0.291 local terms energy: -61.062629 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -195.678707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.678707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.852472 (E_RNA) where: Base-Base interactions energy: -117.930 where: short stacking energy: -65.109 Base-Backbone interact. energy: -0.616 local terms energy: -77.305896 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -14.908 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: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -279.089082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.089082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.093810 (E_RNA) where: Base-Base interactions energy: -164.528 where: short stacking energy: -91.443 Base-Backbone interact. energy: -0.035 local terms energy: -114.531481 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -29.606 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: 202 Temperature: 0.950000 Total energy: -264.076210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.076210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.100918 (E_RNA) where: Base-Base interactions energy: -161.488 where: short stacking energy: -85.723 Base-Backbone interact. energy: 0.414 local terms energy: -103.026622 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -245.680538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.680538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.509604 (E_RNA) where: Base-Base interactions energy: -153.486 where: short stacking energy: -89.207 Base-Backbone interact. energy: -0.191 local terms energy: -94.832341 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -223.048169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.048169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.043591 (E_RNA) where: Base-Base interactions energy: -138.022 where: short stacking energy: -69.026 Base-Backbone interact. energy: 0.820 local terms energy: -87.841807 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -11.385 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -220.068306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.068306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.285472 (E_RNA) where: Base-Base interactions energy: -120.890 where: short stacking energy: -61.276 Base-Backbone interact. energy: 0.038 local terms energy: -99.432718 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -205.915523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.915523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.961086 (E_RNA) where: Base-Base interactions energy: -125.051 where: short stacking energy: -59.665 Base-Backbone interact. energy: -0.241 local terms energy: -80.668702 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -14.473 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: 202 Temperature: 1.200000 Total energy: -221.196922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.196922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.196922 (E_RNA) where: Base-Base interactions energy: -131.614 where: short stacking energy: -65.336 Base-Backbone interact. energy: -0.422 local terms energy: -89.161313 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -14.673 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: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -223.262819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.262819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.298226 (E_RNA) where: Base-Base interactions energy: -139.729 where: short stacking energy: -77.753 Base-Backbone interact. energy: -0.087 local terms energy: -83.482193 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -187.310909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.310909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.324993 (E_RNA) where: Base-Base interactions energy: -118.663 where: short stacking energy: -60.687 Base-Backbone interact. energy: -0.050 local terms energy: -68.611870 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -11.675 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: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -166.405047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.405047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.556797 (E_RNA) where: Base-Base interactions energy: -108.260 where: short stacking energy: -56.093 Base-Backbone interact. energy: 0.539 local terms energy: -62.835518 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -288.412923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.412923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.412923 (E_RNA) where: Base-Base interactions energy: -185.543 where: short stacking energy: -96.270 Base-Backbone interact. energy: -0.513 local terms energy: -102.356990 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -25.817 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: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -266.334057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.334057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.348320 (E_RNA) where: Base-Base interactions energy: -163.301 where: short stacking energy: -98.271 Base-Backbone interact. energy: -0.353 local terms energy: -105.693855 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -261.168766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.168766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.252558 (E_RNA) where: Base-Base interactions energy: -157.377 where: short stacking energy: -96.403 Base-Backbone interact. energy: -0.166 local terms energy: -103.709975 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -241.422876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.422876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.440061 (E_RNA) where: Base-Base interactions energy: -152.194 where: short stacking energy: -82.421 Base-Backbone interact. energy: 1.394 local terms energy: -90.640036 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -19.637 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: 203 Temperature: 1.100000 Total energy: -213.325331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.325331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.376594 (E_RNA) where: Base-Base interactions energy: -121.421 where: short stacking energy: -63.908 Base-Backbone interact. energy: -0.592 local terms energy: -91.363263 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -18.030 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: 203 Temperature: 1.150000 Total energy: -224.474760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.474760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.625097 (E_RNA) where: Base-Base interactions energy: -123.137 where: short stacking energy: -67.049 Base-Backbone interact. energy: -0.186 local terms energy: -101.302625 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -205.160475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.160475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.922903 (E_RNA) where: Base-Base interactions energy: -116.935 where: short stacking energy: -59.112 Base-Backbone interact. energy: -0.855 local terms energy: -88.132651 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.762 (S_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: -193.425784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.425784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.809872 (E_RNA) where: Base-Base interactions energy: -120.259 where: short stacking energy: -64.881 Base-Backbone interact. energy: -1.087 local terms energy: -72.464455 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -182.435151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.435151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.529219 (E_RNA) where: Base-Base interactions energy: -113.858 where: short stacking energy: -61.415 Base-Backbone interact. energy: -0.290 local terms energy: -68.381507 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -12.658 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: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -181.927671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.927671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.867834 (E_RNA) where: Base-Base interactions energy: -103.672 where: short stacking energy: -45.016 Base-Backbone interact. energy: -0.125 local terms energy: -82.070681 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 3.940 (S_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: 204 Temperature: 0.900000 Total energy: -287.633424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.633424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.642560 (E_RNA) where: Base-Base interactions energy: -175.730 where: short stacking energy: -94.679 Base-Backbone interact. energy: -0.001 local terms energy: -111.910851 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -256.247223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.247223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.999924 (E_RNA) where: Base-Base interactions energy: -163.140 where: short stacking energy: -86.205 Base-Backbone interact. energy: -0.176 local terms energy: -95.684695 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -261.650392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.650392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.858733 (E_RNA) where: Base-Base interactions energy: -160.413 where: short stacking energy: -89.607 Base-Backbone interact. energy: -0.026 local terms energy: -101.419993 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -236.699327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.699327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.945018 (E_RNA) where: Base-Base interactions energy: -139.976 where: short stacking energy: -74.588 Base-Backbone interact. energy: -1.496 local terms energy: -95.473097 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -20.837 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: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -230.356558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.356558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.374004 (E_RNA) where: Base-Base interactions energy: -138.235 where: short stacking energy: -71.536 Base-Backbone interact. energy: -0.063 local terms energy: -92.076345 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -19.827 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -206.499340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.499340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.549533 (E_RNA) where: Base-Base interactions energy: -126.132 where: short stacking energy: -65.859 Base-Backbone interact. energy: -0.034 local terms energy: -80.383312 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -15.662 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: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -196.292236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.292236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.507972 (E_RNA) where: Base-Base interactions energy: -118.815 where: short stacking energy: -66.946 Base-Backbone interact. energy: -0.551 local terms energy: -77.141380 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -14.060 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: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -194.783097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.783097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.851193 (E_RNA) where: Base-Base interactions energy: -108.724 where: short stacking energy: -59.093 Base-Backbone interact. energy: -0.803 local terms energy: -85.324230 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -16.051 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: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -188.022910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.022910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.314358 (E_RNA) where: Base-Base interactions energy: -114.436 where: short stacking energy: -63.256 Base-Backbone interact. energy: -0.223 local terms energy: -74.655046 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -183.140592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.140592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.153370 (E_RNA) where: Base-Base interactions energy: -119.426 where: short stacking energy: -54.551 Base-Backbone interact. energy: -0.686 local terms energy: -63.041047 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -9.899 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -6.518 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: 205 Temperature: 0.900000 Total energy: -273.126360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.126360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.199744 (E_RNA) where: Base-Base interactions energy: -166.286 where: short stacking energy: -89.852 Base-Backbone interact. energy: -0.101 local terms energy: -106.812602 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -263.191394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.191394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.191394 (E_RNA) where: Base-Base interactions energy: -151.815 where: short stacking energy: -95.219 Base-Backbone interact. energy: 0.023 local terms energy: -111.398689 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -28.184 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: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -231.559411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.559411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.859330 (E_RNA) where: Base-Base interactions energy: -133.068 where: short stacking energy: -79.456 Base-Backbone interact. energy: -0.192 local terms energy: -100.598987 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -247.338115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.338115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.350880 (E_RNA) where: Base-Base interactions energy: -152.885 where: short stacking energy: -83.332 Base-Backbone interact. energy: -0.949 local terms energy: -93.517136 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -23.558 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: 205 Temperature: 1.100000 Total energy: -216.030956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.030956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.054760 (E_RNA) where: Base-Base interactions energy: -127.796 where: short stacking energy: -63.665 Base-Backbone interact. energy: 1.343 local terms energy: -89.602301 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -213.086144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.086144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.496767 (E_RNA) where: Base-Base interactions energy: -131.354 where: short stacking energy: -66.239 Base-Backbone interact. energy: -0.012 local terms energy: -82.130624 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -192.403561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.403561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.416006 (E_RNA) where: Base-Base interactions energy: -105.913 where: short stacking energy: -53.179 Base-Backbone interact. energy: -0.651 local terms energy: -85.852024 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -11.068 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -182.791497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.791497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.724874 (E_RNA) where: Base-Base interactions energy: -115.505 where: short stacking energy: -45.553 Base-Backbone interact. energy: -1.086 local terms energy: -68.133894 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -194.009669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.009669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.035265 (E_RNA) where: Base-Base interactions energy: -115.897 where: short stacking energy: -62.057 Base-Backbone interact. energy: -0.182 local terms energy: -77.956364 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -13.677 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: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -176.758674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.758674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.064941 (E_RNA) where: Base-Base interactions energy: -97.268 where: short stacking energy: -49.547 Base-Backbone interact. energy: -0.197 local terms energy: -79.599894 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -287.969677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.969677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.201267 (E_RNA) where: Base-Base interactions energy: -176.621 where: short stacking energy: -114.333 Base-Backbone interact. energy: -0.257 local terms energy: -111.323458 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -257.289282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.289282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.334912 (E_RNA) where: Base-Base interactions energy: -155.454 where: short stacking energy: -95.593 Base-Backbone interact. energy: -0.066 local terms energy: -101.815100 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -26.205 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: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -259.355152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.355152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.585856 (E_RNA) where: Base-Base interactions energy: -150.137 where: short stacking energy: -92.887 Base-Backbone interact. energy: -0.450 local terms energy: -108.998414 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -27.550 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -219.696183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.696183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.018278 (E_RNA) where: Base-Base interactions energy: -128.518 where: short stacking energy: -70.055 Base-Backbone interact. energy: -1.433 local terms energy: -92.067155 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -235.363339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.363339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.372914 (E_RNA) where: Base-Base interactions energy: -146.453 where: short stacking energy: -70.193 Base-Backbone interact. energy: 2.360 local terms energy: -91.279829 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -22.507 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: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -219.069511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.069511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.154688 (E_RNA) where: Base-Base interactions energy: -126.083 where: short stacking energy: -71.366 Base-Backbone interact. energy: 2.336 local terms energy: -95.407162 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -188.300317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.300317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.300317 (E_RNA) where: Base-Base interactions energy: -116.515 where: short stacking energy: -48.933 Base-Backbone interact. energy: 0.814 local terms energy: -72.600235 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -8.249 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: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -185.353055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.353055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.417260 (E_RNA) where: Base-Base interactions energy: -107.552 where: short stacking energy: -57.608 Base-Backbone interact. energy: 1.084 local terms energy: -78.949205 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -191.754632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.754632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.307596 (E_RNA) where: Base-Base interactions energy: -116.957 where: short stacking energy: -51.504 Base-Backbone interact. energy: -1.125 local terms energy: -74.226122 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -8.129 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -192.591729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.591729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.745874 (E_RNA) where: Base-Base interactions energy: -121.488 where: short stacking energy: -59.685 Base-Backbone interact. energy: -0.231 local terms energy: -71.026123 where: bonds (distance) C4'-P energy: -7.235 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -13.349 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -288.702455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.702455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.721768 (E_RNA) where: Base-Base interactions energy: -182.248 where: short stacking energy: -104.696 Base-Backbone interact. energy: -0.148 local terms energy: -106.325860 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -274.975901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.975901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.128333 (E_RNA) where: Base-Base interactions energy: -164.349 where: short stacking energy: -102.007 Base-Backbone interact. energy: -0.017 local terms energy: -110.762917 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -237.856124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.856124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.895938 (E_RNA) where: Base-Base interactions energy: -140.153 where: short stacking energy: -74.220 Base-Backbone interact. energy: 0.037 local terms energy: -97.780808 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -18.864 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: 207 Temperature: 1.050000 Total energy: -246.639603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.639603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.715004 (E_RNA) where: Base-Base interactions energy: -149.455 where: short stacking energy: -81.736 Base-Backbone interact. energy: 0.174 local terms energy: -97.434116 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -26.719 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: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -221.871459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.871459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.388495 (E_RNA) where: Base-Base interactions energy: -134.314 where: short stacking energy: -80.166 Base-Backbone interact. energy: -0.517 local terms energy: -89.557360 where: bonds (distance) C4'-P energy: -10.255 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -216.257273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.257273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.269729 (E_RNA) where: Base-Base interactions energy: -133.440 where: short stacking energy: -66.467 Base-Backbone interact. energy: -0.203 local terms energy: -82.627100 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -15.471 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: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -229.071772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.071772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.289273 (E_RNA) where: Base-Base interactions energy: -134.253 where: short stacking energy: -77.400 Base-Backbone interact. energy: -0.345 local terms energy: -94.690487 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -192.874607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.874607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.368866 (E_RNA) where: Base-Base interactions energy: -114.135 where: short stacking energy: -64.635 Base-Backbone interact. energy: -0.082 local terms energy: -85.151938 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -173.654352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.654352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.654352 (E_RNA) where: Base-Base interactions energy: -107.517 where: short stacking energy: -52.316 Base-Backbone interact. energy: -0.342 local terms energy: -65.794944 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: 0.000 (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: 207 Temperature: 1.350000 Total energy: -162.158277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.158277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.190716 (E_RNA) where: Base-Base interactions energy: -99.842 where: short stacking energy: -56.884 Base-Backbone interact. energy: -0.847 local terms energy: -62.502202 where: bonds (distance) C4'-P energy: -9.727 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -297.511177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.511177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.519316 (E_RNA) where: Base-Base interactions energy: -181.509 where: short stacking energy: -107.179 Base-Backbone interact. energy: -0.371 local terms energy: -115.639453 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -266.142271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.142271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.213594 (E_RNA) where: Base-Base interactions energy: -162.912 where: short stacking energy: -97.655 Base-Backbone interact. energy: 0.555 local terms energy: -103.857132 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -28.344 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: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -260.493769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.493769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.536731 (E_RNA) where: Base-Base interactions energy: -157.769 where: short stacking energy: -83.085 Base-Backbone interact. energy: -0.000 local terms energy: -102.767139 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -218.183941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.183941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.295620 (E_RNA) where: Base-Base interactions energy: -128.878 where: short stacking energy: -71.495 Base-Backbone interact. energy: -0.122 local terms energy: -89.295890 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -239.859726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.859726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.900956 (E_RNA) where: Base-Base interactions energy: -147.500 where: short stacking energy: -76.150 Base-Backbone interact. energy: -0.298 local terms energy: -92.103786 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -205.785213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.785213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.711114 (E_RNA) where: Base-Base interactions energy: -124.243 where: short stacking energy: -60.661 Base-Backbone interact. energy: 1.850 local terms energy: -85.318426 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -203.594618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.594618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.870287 (E_RNA) where: Base-Base interactions energy: -123.074 where: short stacking energy: -68.314 Base-Backbone interact. energy: 0.743 local terms energy: -84.538751 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -4.760 tors. eta vs tors. theta energy: -16.491 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -198.836398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.836398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.836398 (E_RNA) where: Base-Base interactions energy: -120.407 where: short stacking energy: -57.464 Base-Backbone interact. energy: -0.267 local terms energy: -78.162339 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -9.701 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -183.416931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.416931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.108174 (E_RNA) where: Base-Base interactions energy: -118.844 where: short stacking energy: -65.344 Base-Backbone interact. energy: -0.447 local terms energy: -66.817276 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -198.217260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.217260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.245091 (E_RNA) where: Base-Base interactions energy: -127.518 where: short stacking energy: -72.261 Base-Backbone interact. energy: -0.401 local terms energy: -70.325870 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -296.271733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.271733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.271733 (E_RNA) where: Base-Base interactions energy: -184.422 where: short stacking energy: -101.414 Base-Backbone interact. energy: -0.388 local terms energy: -111.461710 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -35.212 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -280.507566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.507566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.534614 (E_RNA) where: Base-Base interactions energy: -171.371 where: short stacking energy: -100.340 Base-Backbone interact. energy: -0.161 local terms energy: -109.002478 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -27.473 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: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -252.883494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.883494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.895209 (E_RNA) where: Base-Base interactions energy: -146.799 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.147 local terms energy: -105.949127 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -26.184 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: 209 Temperature: 1.050000 Total energy: -226.779824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.779824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.926295 (E_RNA) where: Base-Base interactions energy: -132.392 where: short stacking energy: -69.777 Base-Backbone interact. energy: -0.788 local terms energy: -93.745786 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -222.221696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.221696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.221696 (E_RNA) where: Base-Base interactions energy: -133.999 where: short stacking energy: -70.756 Base-Backbone interact. energy: -0.283 local terms energy: -87.940247 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: -0.000 (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: 209 Temperature: 1.150000 Total energy: -214.876446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.876446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.072227 (E_RNA) where: Base-Base interactions energy: -134.167 where: short stacking energy: -77.771 Base-Backbone interact. energy: -0.145 local terms energy: -83.759419 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 3.196 (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: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -200.298182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.298182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.559693 (E_RNA) where: Base-Base interactions energy: -112.915 where: short stacking energy: -59.417 Base-Backbone interact. energy: 0.893 local terms energy: -91.538367 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 3.262 (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: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -180.150484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.150484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.600030 (E_RNA) where: Base-Base interactions energy: -124.188 where: short stacking energy: -51.937 Base-Backbone interact. energy: -0.235 local terms energy: -59.176553 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -199.300513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.300513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.378046 (E_RNA) where: Base-Base interactions energy: -125.360 where: short stacking energy: -68.053 Base-Backbone interact. energy: -0.005 local terms energy: -74.013592 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -193.160616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.160616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.723386 (E_RNA) where: Base-Base interactions energy: -115.783 where: short stacking energy: -54.625 Base-Backbone interact. energy: -0.213 local terms energy: -77.726756 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -12.847 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -268.183525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.183525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.183525 (E_RNA) where: Base-Base interactions energy: -164.804 where: short stacking energy: -98.230 Base-Backbone interact. energy: -0.035 local terms energy: -103.344600 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_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: 210 Temperature: 0.950000 Total energy: -280.721388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.721388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.809653 (E_RNA) where: Base-Base interactions energy: -174.152 where: short stacking energy: -101.620 Base-Backbone interact. energy: -0.043 local terms energy: -106.614831 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -31.636 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: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -250.750960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.750960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.773986 (E_RNA) where: Base-Base interactions energy: -150.076 where: short stacking energy: -84.807 Base-Backbone interact. energy: -0.072 local terms energy: -100.626395 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -25.240 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: 210 Temperature: 1.050000 Total energy: -244.961052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.961052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.085449 (E_RNA) where: Base-Base interactions energy: -143.722 where: short stacking energy: -80.473 Base-Backbone interact. energy: -0.037 local terms energy: -101.326977 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -228.903679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.903679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.934067 (E_RNA) where: Base-Base interactions energy: -141.707 where: short stacking energy: -78.778 Base-Backbone interact. energy: -0.019 local terms energy: -87.207492 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -210.676994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.676994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.527043 (E_RNA) where: Base-Base interactions energy: -133.050 where: short stacking energy: -69.229 Base-Backbone interact. energy: 0.025 local terms energy: -80.501669 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -14.485 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -206.985793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.985793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.444999 (E_RNA) where: Base-Base interactions energy: -121.637 where: short stacking energy: -68.761 Base-Backbone interact. energy: -0.031 local terms energy: -87.777420 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -189.605090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.605090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.246967 (E_RNA) where: Base-Base interactions energy: -108.742 where: short stacking energy: -61.824 Base-Backbone interact. energy: -0.228 local terms energy: -83.277308 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -166.756336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.756336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.849733 (E_RNA) where: Base-Base interactions energy: -96.873 where: short stacking energy: -41.306 Base-Backbone interact. energy: -0.390 local terms energy: -69.586528 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -7.424 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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -192.652142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.652142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.652142 (E_RNA) where: Base-Base interactions energy: -123.445 where: short stacking energy: -58.538 Base-Backbone interact. energy: 0.356 local terms energy: -69.563830 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -2.968 tors. eta vs tors. theta energy: -10.023 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: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -274.309061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.309061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.321771 (E_RNA) where: Base-Base interactions energy: -163.638 where: short stacking energy: -88.160 Base-Backbone interact. energy: -0.102 local terms energy: -110.581699 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -27.525 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -261.510527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.510527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.558047 (E_RNA) where: Base-Base interactions energy: -164.937 where: short stacking energy: -76.319 Base-Backbone interact. energy: -0.257 local terms energy: -96.363537 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -18.617 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: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -237.546164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.546164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.573249 (E_RNA) where: Base-Base interactions energy: -143.127 where: short stacking energy: -75.244 Base-Backbone interact. energy: -0.148 local terms energy: -94.298101 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -18.026 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: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -249.701515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.701515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.778649 (E_RNA) where: Base-Base interactions energy: -154.821 where: short stacking energy: -91.185 Base-Backbone interact. energy: -0.087 local terms energy: -94.869973 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -26.840 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: 211 Temperature: 1.100000 Total energy: -234.102349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.102349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.271321 (E_RNA) where: Base-Base interactions energy: -136.556 where: short stacking energy: -79.291 Base-Backbone interact. energy: -0.214 local terms energy: -97.501118 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -21.520 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: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -210.638367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.638367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.359985 (E_RNA) where: Base-Base interactions energy: -131.237 where: short stacking energy: -78.352 Base-Backbone interact. energy: -0.039 local terms energy: -82.084369 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -193.042266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.042266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.575726 (E_RNA) where: Base-Base interactions energy: -120.919 where: short stacking energy: -51.861 Base-Backbone interact. energy: -1.759 local terms energy: -71.897325 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -170.004558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.004558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.314922 (E_RNA) where: Base-Base interactions energy: -103.534 where: short stacking energy: -52.374 Base-Backbone interact. energy: -0.475 local terms energy: -70.306214 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -194.618997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.618997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.932282 (E_RNA) where: Base-Base interactions energy: -127.950 where: short stacking energy: -69.538 Base-Backbone interact. energy: -0.230 local terms energy: -69.752047 where: bonds (distance) C4'-P energy: -10.415 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -11.098 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -177.927171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.927171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.331622 (E_RNA) where: Base-Base interactions energy: -106.994 where: short stacking energy: -42.707 Base-Backbone interact. energy: -0.118 local terms energy: -71.219410 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -13.185 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: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -266.405688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.405688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.427004 (E_RNA) where: Base-Base interactions energy: -160.089 where: short stacking energy: -90.202 Base-Backbone interact. energy: -0.096 local terms energy: -106.242872 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -254.345215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.345215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.366037 (E_RNA) where: Base-Base interactions energy: -157.474 where: short stacking energy: -81.027 Base-Backbone interact. energy: -0.467 local terms energy: -96.424928 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -18.366 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: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -256.604272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.604272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.105994 (E_RNA) where: Base-Base interactions energy: -153.226 where: short stacking energy: -87.522 Base-Backbone interact. energy: -0.176 local terms energy: -103.704451 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -225.790404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.790404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.952711 (E_RNA) where: Base-Base interactions energy: -131.119 where: short stacking energy: -68.785 Base-Backbone interact. energy: -0.085 local terms energy: -94.749454 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -219.705670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.705670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.970993 (E_RNA) where: Base-Base interactions energy: -130.796 where: short stacking energy: -76.292 Base-Backbone interact. energy: -0.389 local terms energy: -91.785983 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -215.459126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.459126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.495080 (E_RNA) where: Base-Base interactions energy: -127.424 where: short stacking energy: -71.068 Base-Backbone interact. energy: -0.465 local terms energy: -87.605869 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -16.573 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: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -175.078403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.078403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.589632 (E_RNA) where: Base-Base interactions energy: -102.162 where: short stacking energy: -52.977 Base-Backbone interact. energy: -0.597 local terms energy: -76.830664 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -208.149881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.149881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.506760 (E_RNA) where: Base-Base interactions energy: -128.716 where: short stacking energy: -66.408 Base-Backbone interact. energy: 0.048 local terms energy: -79.839062 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -18.911 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: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -196.511831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.511831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.559879 (E_RNA) where: Base-Base interactions energy: -110.439 where: short stacking energy: -61.023 Base-Backbone interact. energy: -0.610 local terms energy: -85.510764 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -11.936 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: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -178.850305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.850305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.563751 (E_RNA) where: Base-Base interactions energy: -124.024 where: short stacking energy: -56.923 Base-Backbone interact. energy: -0.128 local terms energy: -56.412044 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -4.139 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -275.781102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.781102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.985846 (E_RNA) where: Base-Base interactions energy: -170.266 where: short stacking energy: -100.194 Base-Backbone interact. energy: -0.418 local terms energy: -105.301372 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -267.691907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.691907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.317810 (E_RNA) where: Base-Base interactions energy: -171.701 where: short stacking energy: -87.754 Base-Backbone interact. energy: -0.010 local terms energy: -96.606671 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -243.910690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.910690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.993488 (E_RNA) where: Base-Base interactions energy: -142.778 where: short stacking energy: -79.553 Base-Backbone interact. energy: -0.338 local terms energy: -100.877908 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -24.392 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: 213 Temperature: 1.050000 Total energy: -239.177849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.177849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.177849 (E_RNA) where: Base-Base interactions energy: -150.484 where: short stacking energy: -73.611 Base-Backbone interact. energy: -0.026 local terms energy: -88.667535 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -19.508 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: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -216.765558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.765558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.469789 (E_RNA) where: Base-Base interactions energy: -140.326 where: short stacking energy: -79.738 Base-Backbone interact. energy: 2.058 local terms energy: -81.201020 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -14.981 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -212.205367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.205367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.581713 (E_RNA) where: Base-Base interactions energy: -116.018 where: short stacking energy: -62.276 Base-Backbone interact. energy: -0.629 local terms energy: -95.934969 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -184.407291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.407291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.074920 (E_RNA) where: Base-Base interactions energy: -103.456 where: short stacking energy: -47.115 Base-Backbone interact. energy: -0.860 local terms energy: -81.758048 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -216.545624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.545624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.641001 (E_RNA) where: Base-Base interactions energy: -140.311 where: short stacking energy: -74.791 Base-Backbone interact. energy: -0.356 local terms energy: -75.973901 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -13.194 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -185.937412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.937412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.953380 (E_RNA) where: Base-Base interactions energy: -107.865 where: short stacking energy: -42.865 Base-Backbone interact. energy: -0.408 local terms energy: -77.680944 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -12.120 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: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -169.048453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.048453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.865984 (E_RNA) where: Base-Base interactions energy: -98.194 where: short stacking energy: -46.970 Base-Backbone interact. energy: -0.951 local terms energy: -71.721655 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -262.470531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.470531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.968123 (E_RNA) where: Base-Base interactions energy: -156.793 where: short stacking energy: -95.990 Base-Backbone interact. energy: -0.128 local terms energy: -107.046618 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -266.794382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.794382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.820120 (E_RNA) where: Base-Base interactions energy: -165.543 where: short stacking energy: -83.951 Base-Backbone interact. energy: 1.129 local terms energy: -102.406322 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -251.457514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.457514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.708102 (E_RNA) where: Base-Base interactions energy: -152.473 where: short stacking energy: -88.812 Base-Backbone interact. energy: -0.060 local terms energy: -99.175610 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -239.001313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.001313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.027037 (E_RNA) where: Base-Base interactions energy: -140.208 where: short stacking energy: -82.103 Base-Backbone interact. energy: -0.084 local terms energy: -98.735916 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -21.258 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: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -240.510058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.510058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.510058 (E_RNA) where: Base-Base interactions energy: -148.252 where: short stacking energy: -81.097 Base-Backbone interact. energy: -0.091 local terms energy: -92.167456 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -23.798 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -197.316722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.316722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.562439 (E_RNA) where: Base-Base interactions energy: -114.665 where: short stacking energy: -57.445 Base-Backbone interact. energy: -0.124 local terms energy: -84.773320 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -12.555 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -207.479913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.479913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.925586 (E_RNA) where: Base-Base interactions energy: -137.875 where: short stacking energy: -65.255 Base-Backbone interact. energy: -0.560 local terms energy: -72.490169 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -3.575 tors. eta vs tors. theta energy: -13.591 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -216.807776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.807776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.892336 (E_RNA) where: Base-Base interactions energy: -119.328 where: short stacking energy: -75.126 Base-Backbone interact. energy: -0.019 local terms energy: -97.545146 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -20.716 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -181.837749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.837749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.912443 (E_RNA) where: Base-Base interactions energy: -109.194 where: short stacking energy: -52.126 Base-Backbone interact. energy: -0.105 local terms energy: -72.613089 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -164.217156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.217156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.275144 (E_RNA) where: Base-Base interactions energy: -101.515 where: short stacking energy: -50.137 Base-Backbone interact. energy: -0.304 local terms energy: -62.455780 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -11.028 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -5.834 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: 215 Temperature: 0.900000 Total energy: -262.670178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.670178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.636870 (E_RNA) where: Base-Base interactions energy: -161.544 where: short stacking energy: -93.192 Base-Backbone interact. energy: -0.082 local terms energy: -102.010477 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -266.120222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.120222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.133684 (E_RNA) where: Base-Base interactions energy: -159.762 where: short stacking energy: -83.381 Base-Backbone interact. energy: -0.111 local terms energy: -106.261547 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -260.049168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.049168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.190607 (E_RNA) where: Base-Base interactions energy: -161.666 where: short stacking energy: -87.727 Base-Backbone interact. energy: -0.007 local terms energy: -98.517983 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -245.992961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.992961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.001803 (E_RNA) where: Base-Base interactions energy: -147.307 where: short stacking energy: -74.841 Base-Backbone interact. energy: -0.818 local terms energy: -97.876396 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -228.526296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.526296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.766909 (E_RNA) where: Base-Base interactions energy: -143.795 where: short stacking energy: -68.685 Base-Backbone interact. energy: -0.275 local terms energy: -84.697459 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -203.514630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.514630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.888427 (E_RNA) where: Base-Base interactions energy: -113.955 where: short stacking energy: -63.520 Base-Backbone interact. energy: 0.170 local terms energy: -92.102828 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -189.415117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.415117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.012852 (E_RNA) where: Base-Base interactions energy: -114.778 where: short stacking energy: -59.726 Base-Backbone interact. energy: -0.679 local terms energy: -77.555896 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -9.917 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -209.262598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.262598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.643729 (E_RNA) where: Base-Base interactions energy: -123.498 where: short stacking energy: -63.072 Base-Backbone interact. energy: -0.099 local terms energy: -86.046432 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -185.853383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.853383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.964921 (E_RNA) where: Base-Base interactions energy: -108.312 where: short stacking energy: -55.309 Base-Backbone interact. energy: -0.266 local terms energy: -77.386678 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -10.933 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -130.089214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.089214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.782778 (E_RNA) where: Base-Base interactions energy: -74.085 where: short stacking energy: -42.355 Base-Backbone interact. energy: -0.221 local terms energy: -56.477230 where: bonds (distance) C4'-P energy: -7.645 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -282.711732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.711732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.097097 (E_RNA) where: Base-Base interactions energy: -174.627 where: short stacking energy: -100.202 Base-Backbone interact. energy: -0.160 local terms energy: -108.309610 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -275.626853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.626853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.651625 (E_RNA) where: Base-Base interactions energy: -171.322 where: short stacking energy: -91.057 Base-Backbone interact. energy: -0.741 local terms energy: -103.588472 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -24.751 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: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -256.494002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.494002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.519303 (E_RNA) where: Base-Base interactions energy: -151.325 where: short stacking energy: -91.117 Base-Backbone interact. energy: -0.077 local terms energy: -105.117843 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -25.814 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: 216 Temperature: 1.050000 Total energy: -246.169974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.169974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.195268 (E_RNA) where: Base-Base interactions energy: -154.111 where: short stacking energy: -79.337 Base-Backbone interact. energy: -1.204 local terms energy: -90.880164 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -26.287 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: 216 Temperature: 1.100000 Total energy: -215.474007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.474007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.498417 (E_RNA) where: Base-Base interactions energy: -126.502 where: short stacking energy: -53.885 Base-Backbone interact. energy: -0.200 local terms energy: -88.796356 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -10.285 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: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -206.412290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.412290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.469637 (E_RNA) where: Base-Base interactions energy: -123.205 where: short stacking energy: -65.442 Base-Backbone interact. energy: -0.313 local terms energy: -82.950911 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -11.336 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: 216 Temperature: 1.200000 Total energy: -203.847138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.847138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.173432 (E_RNA) where: Base-Base interactions energy: -119.294 where: short stacking energy: -58.935 Base-Backbone interact. energy: -0.110 local terms energy: -84.770195 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -11.889 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -184.994730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.994730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.156240 (E_RNA) where: Base-Base interactions energy: -111.670 where: short stacking energy: -52.967 Base-Backbone interact. energy: -0.731 local terms energy: -75.754938 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -199.052529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.052529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.100125 (E_RNA) where: Base-Base interactions energy: -121.451 where: short stacking energy: -60.664 Base-Backbone interact. energy: -0.441 local terms energy: -77.209031 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -13.750 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: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -187.500738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.500738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.500132 (E_RNA) where: Base-Base interactions energy: -116.808 where: short stacking energy: -56.446 Base-Backbone interact. energy: -0.155 local terms energy: -73.537003 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -13.513 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -270.840472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.840472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.876311 (E_RNA) where: Base-Base interactions energy: -161.466 where: short stacking energy: -96.393 Base-Backbone interact. energy: -0.002 local terms energy: -109.408585 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -26.486 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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -278.536862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.536862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.594942 (E_RNA) where: Base-Base interactions energy: -170.924 where: short stacking energy: -94.609 Base-Backbone interact. energy: -0.010 local terms energy: -107.660821 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -236.048823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.048823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.131461 (E_RNA) where: Base-Base interactions energy: -140.730 where: short stacking energy: -79.488 Base-Backbone interact. energy: -0.402 local terms energy: -94.999195 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -18.683 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -220.514163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.514163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.514163 (E_RNA) where: Base-Base interactions energy: -130.760 where: short stacking energy: -65.800 Base-Backbone interact. energy: -0.665 local terms energy: -89.089508 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -9.954 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: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -235.857954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.857954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.895380 (E_RNA) where: Base-Base interactions energy: -143.005 where: short stacking energy: -82.550 Base-Backbone interact. energy: -0.540 local terms energy: -92.349969 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -211.133067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.133067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.283473 (E_RNA) where: Base-Base interactions energy: -128.377 where: short stacking energy: -74.289 Base-Backbone interact. energy: -0.068 local terms energy: -82.838012 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -206.639044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.639044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.661765 (E_RNA) where: Base-Base interactions energy: -126.080 where: short stacking energy: -62.010 Base-Backbone interact. energy: 0.136 local terms energy: -80.717065 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -15.497 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -207.019155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.019155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.445495 (E_RNA) where: Base-Base interactions energy: -121.809 where: short stacking energy: -64.317 Base-Backbone interact. energy: -0.099 local terms energy: -85.537236 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -185.741735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.741735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.439633 (E_RNA) where: Base-Base interactions energy: -111.147 where: short stacking energy: -49.966 Base-Backbone interact. energy: -0.890 local terms energy: -76.401877 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -189.647906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.647906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.757363 (E_RNA) where: Base-Base interactions energy: -125.424 where: short stacking energy: -57.678 Base-Backbone interact. energy: 1.674 local terms energy: -69.006600 where: bonds (distance) C4'-P energy: -5.090 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 3.109 (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: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -265.375554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.375554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.497265 (E_RNA) where: Base-Base interactions energy: -164.527 where: short stacking energy: -96.702 Base-Backbone interact. energy: -0.398 local terms energy: -100.572417 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -255.970023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.970023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.992720 (E_RNA) where: Base-Base interactions energy: -150.027 where: short stacking energy: -84.574 Base-Backbone interact. energy: -0.050 local terms energy: -105.914854 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -26.254 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -233.573525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.573525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.573525 (E_RNA) where: Base-Base interactions energy: -148.708 where: short stacking energy: -73.514 Base-Backbone interact. energy: -0.328 local terms energy: -84.537340 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -15.125 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: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -256.015059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.015059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.309294 (E_RNA) where: Base-Base interactions energy: -154.153 where: short stacking energy: -93.885 Base-Backbone interact. energy: -0.013 local terms energy: -102.142827 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -219.218997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.218997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.269035 (E_RNA) where: Base-Base interactions energy: -121.215 where: short stacking energy: -65.981 Base-Backbone interact. energy: -0.127 local terms energy: -97.926355 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -17.979 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: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -223.539084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.539084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.589944 (E_RNA) where: Base-Base interactions energy: -138.336 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.172 local terms energy: -85.081554 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -205.595976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.595976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.843897 (E_RNA) where: Base-Base interactions energy: -123.781 where: short stacking energy: -66.245 Base-Backbone interact. energy: -0.099 local terms energy: -81.964358 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -218.660064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.660064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.686813 (E_RNA) where: Base-Base interactions energy: -132.775 where: short stacking energy: -74.851 Base-Backbone interact. energy: -1.637 local terms energy: -84.275230 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -18.570 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: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -187.253621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.253621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.226112 (E_RNA) where: Base-Base interactions energy: -103.144 where: short stacking energy: -60.498 Base-Backbone interact. energy: -0.114 local terms energy: -86.968451 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -183.715731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.715731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.153970 (E_RNA) where: Base-Base interactions energy: -102.976 where: short stacking energy: -44.970 Base-Backbone interact. energy: -0.284 local terms energy: -83.893225 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -275.598577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.598577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.611359 (E_RNA) where: Base-Base interactions energy: -156.274 where: short stacking energy: -92.362 Base-Backbone interact. energy: -0.029 local terms energy: -119.308122 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -29.343 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: 219 Temperature: 0.950000 Total energy: -251.338635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.338635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.338635 (E_RNA) where: Base-Base interactions energy: -157.322 where: short stacking energy: -76.922 Base-Backbone interact. energy: -0.214 local terms energy: -93.802715 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -15.857 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: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -249.645310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.645310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.646532 (E_RNA) where: Base-Base interactions energy: -145.783 where: short stacking energy: -81.096 Base-Backbone interact. energy: -0.191 local terms energy: -103.672130 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -24.155 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: 219 Temperature: 1.050000 Total energy: -225.666751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.666751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.666751 (E_RNA) where: Base-Base interactions energy: -130.927 where: short stacking energy: -72.032 Base-Backbone interact. energy: -0.209 local terms energy: -94.529964 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -20.988 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: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -236.269787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.269787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.875247 (E_RNA) where: Base-Base interactions energy: -148.272 where: short stacking energy: -86.679 Base-Backbone interact. energy: -0.031 local terms energy: -88.572169 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -222.699928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.699928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.911428 (E_RNA) where: Base-Base interactions energy: -130.720 where: short stacking energy: -78.581 Base-Backbone interact. energy: -0.033 local terms energy: -92.158794 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -25.013 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: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -192.470963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.470963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.356050 (E_RNA) where: Base-Base interactions energy: -105.989 where: short stacking energy: -57.268 Base-Backbone interact. energy: 0.321 local terms energy: -88.688495 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -10.453 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -203.243770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.243770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.251337 (E_RNA) where: Base-Base interactions energy: -121.319 where: short stacking energy: -66.112 Base-Backbone interact. energy: -0.861 local terms energy: -84.070487 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -194.288562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.288562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.297903 (E_RNA) where: Base-Base interactions energy: -114.583 where: short stacking energy: -56.258 Base-Backbone interact. energy: -1.349 local terms energy: -78.365557 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -174.532990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.532990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.674994 (E_RNA) where: Base-Base interactions energy: -114.006 where: short stacking energy: -64.064 Base-Backbone interact. energy: 2.417 local terms energy: -70.085976 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -277.230483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.230483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.436359 (E_RNA) where: Base-Base interactions energy: -161.754 where: short stacking energy: -94.198 Base-Backbone interact. energy: -0.731 local terms energy: -114.951880 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -27.799 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: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -258.412472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.412472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.422992 (E_RNA) where: Base-Base interactions energy: -154.136 where: short stacking energy: -78.317 Base-Backbone interact. energy: -0.024 local terms energy: -104.263520 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -23.513 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: 220 Temperature: 1.000000 Total energy: -268.561754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.561754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.561754 (E_RNA) where: Base-Base interactions energy: -166.243 where: short stacking energy: -91.727 Base-Backbone interact. energy: -0.007 local terms energy: -102.311928 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -24.917 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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -218.696934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.696934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.156156 (E_RNA) where: Base-Base interactions energy: -136.882 where: short stacking energy: -69.789 Base-Backbone interact. energy: -0.100 local terms energy: -86.173365 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -234.129827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.129827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.622646 (E_RNA) where: Base-Base interactions energy: -131.176 where: short stacking energy: -79.436 Base-Backbone interact. energy: -0.144 local terms energy: -103.301989 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -210.219595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.219595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.226515 (E_RNA) where: Base-Base interactions energy: -127.471 where: short stacking energy: -62.058 Base-Backbone interact. energy: -0.141 local terms energy: -82.615140 where: bonds (distance) C4'-P energy: -9.055 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -190.331687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.331687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.155145 (E_RNA) where: Base-Base interactions energy: -113.102 where: short stacking energy: -64.570 Base-Backbone interact. energy: -0.083 local terms energy: -81.970011 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -193.694434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.694434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.677176 (E_RNA) where: Base-Base interactions energy: -107.145 where: short stacking energy: -58.401 Base-Backbone interact. energy: -0.154 local terms energy: -89.377922 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -186.458846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.458846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.833388 (E_RNA) where: Base-Base interactions energy: -121.678 where: short stacking energy: -51.453 Base-Backbone interact. energy: -0.547 local terms energy: -66.608442 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -171.243908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.243908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.333217 (E_RNA) where: Base-Base interactions energy: -99.199 where: short stacking energy: -40.799 Base-Backbone interact. energy: -0.352 local terms energy: -71.781707 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -3.527 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -271.085709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.085709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.244822 (E_RNA) where: Base-Base interactions energy: -168.073 where: short stacking energy: -95.640 Base-Backbone interact. energy: 0.769 local terms energy: -103.941371 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -255.935798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.935798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.009883 (E_RNA) where: Base-Base interactions energy: -153.106 where: short stacking energy: -85.973 Base-Backbone interact. energy: -0.096 local terms energy: -102.808211 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -264.404743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.404743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.931901 (E_RNA) where: Base-Base interactions energy: -165.182 where: short stacking energy: -94.262 Base-Backbone interact. energy: -0.001 local terms energy: -99.749164 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -226.044195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.044195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.044195 (E_RNA) where: Base-Base interactions energy: -132.901 where: short stacking energy: -71.329 Base-Backbone interact. energy: -0.793 local terms energy: -92.350366 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -16.937 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: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -213.559568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.559568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.524150 (E_RNA) where: Base-Base interactions energy: -123.956 where: short stacking energy: -71.903 Base-Backbone interact. energy: -0.108 local terms energy: -91.459898 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -196.450519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.450519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.952638 (E_RNA) where: Base-Base interactions energy: -112.582 where: short stacking energy: -53.138 Base-Backbone interact. energy: -0.042 local terms energy: -86.328246 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -198.591652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.591652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.337631 (E_RNA) where: Base-Base interactions energy: -118.429 where: short stacking energy: -64.218 Base-Backbone interact. energy: 0.792 local terms energy: -83.700083 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -179.667909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.667909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.702415 (E_RNA) where: Base-Base interactions energy: -119.337 where: short stacking energy: -42.533 Base-Backbone interact. energy: -0.832 local terms energy: -62.533702 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 3.035 (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: 221 Temperature: 1.300000 Total energy: -196.012942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.012942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.098595 (E_RNA) where: Base-Base interactions energy: -115.451 where: short stacking energy: -56.377 Base-Backbone interact. energy: -0.608 local terms energy: -80.040000 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -12.417 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -176.969098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.969098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.164685 (E_RNA) where: Base-Base interactions energy: -109.924 where: short stacking energy: -46.321 Base-Backbone interact. energy: 1.475 local terms energy: -68.715408 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -6.924 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: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -271.874954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.874954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.909120 (E_RNA) where: Base-Base interactions energy: -166.008 where: short stacking energy: -91.517 Base-Backbone interact. energy: -0.287 local terms energy: -105.613618 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -24.294 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: 222 Temperature: 0.950000 Total energy: -267.026051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.026051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.026051 (E_RNA) where: Base-Base interactions energy: -165.074 where: short stacking energy: -91.993 Base-Backbone interact. energy: -0.008 local terms energy: -101.944062 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -28.616 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: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -254.378207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.378207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.803064 (E_RNA) where: Base-Base interactions energy: -151.328 where: short stacking energy: -78.806 Base-Backbone interact. energy: -0.042 local terms energy: -103.433230 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -245.443353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.443353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.443353 (E_RNA) where: Base-Base interactions energy: -156.046 where: short stacking energy: -81.920 Base-Backbone interact. energy: -0.215 local terms energy: -89.182587 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -15.940 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: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -213.568814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.568814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.138892 (E_RNA) where: Base-Base interactions energy: -128.417 where: short stacking energy: -71.766 Base-Backbone interact. energy: -0.045 local terms energy: -88.677309 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -208.534600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.534600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.490780 (E_RNA) where: Base-Base interactions energy: -123.230 where: short stacking energy: -72.906 Base-Backbone interact. energy: -0.076 local terms energy: -88.184844 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 2.956 (S_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: 222 Temperature: 1.200000 Total energy: -202.548475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.548475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.680655 (E_RNA) where: Base-Base interactions energy: -118.506 where: short stacking energy: -59.799 Base-Backbone interact. energy: -0.207 local terms energy: -83.968480 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -18.785 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: 222 Temperature: 1.250000 Total energy: -198.461324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.461324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.512488 (E_RNA) where: Base-Base interactions energy: -111.605 where: short stacking energy: -61.451 Base-Backbone interact. energy: -0.627 local terms energy: -86.280964 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -15.018 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: 222 Temperature: 1.300000 Total energy: -191.596834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.596834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.782605 (E_RNA) where: Base-Base interactions energy: -115.944 where: short stacking energy: -66.197 Base-Backbone interact. energy: 2.626 local terms energy: -78.464008 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -15.123 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -186.308057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.308057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.329471 (E_RNA) where: Base-Base interactions energy: -109.458 where: short stacking energy: -54.380 Base-Backbone interact. energy: -1.121 local terms energy: -75.750289 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -273.507914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.507914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.507914 (E_RNA) where: Base-Base interactions energy: -169.753 where: short stacking energy: -90.910 Base-Backbone interact. energy: -0.137 local terms energy: -103.618246 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -26.799 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: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -268.904151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.904151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.992573 (E_RNA) where: Base-Base interactions energy: -172.419 where: short stacking energy: -90.261 Base-Backbone interact. energy: 0.206 local terms energy: -96.779272 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -25.706 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: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -244.875914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.875914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.938800 (E_RNA) where: Base-Base interactions energy: -140.512 where: short stacking energy: -74.147 Base-Backbone interact. energy: -0.238 local terms energy: -104.189500 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -239.949260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.949260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.066358 (E_RNA) where: Base-Base interactions energy: -139.923 where: short stacking energy: -75.712 Base-Backbone interact. energy: -0.783 local terms energy: -99.360726 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -199.760711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.760711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.115614 (E_RNA) where: Base-Base interactions energy: -123.790 where: short stacking energy: -61.416 Base-Backbone interact. energy: -0.410 local terms energy: -77.915115 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -197.706600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.706600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.034746 (E_RNA) where: Base-Base interactions energy: -121.869 where: short stacking energy: -56.181 Base-Backbone interact. energy: -0.991 local terms energy: -75.175179 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -10.433 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -202.506345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.506345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.976027 (E_RNA) where: Base-Base interactions energy: -123.649 where: short stacking energy: -64.821 Base-Backbone interact. energy: -0.217 local terms energy: -81.109610 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -184.181391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.181391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.220361 (E_RNA) where: Base-Base interactions energy: -111.306 where: short stacking energy: -54.605 Base-Backbone interact. energy: -0.168 local terms energy: -72.745856 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -8.467 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: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -171.974957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.974957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.033825 (E_RNA) where: Base-Base interactions energy: -101.417 where: short stacking energy: -53.025 Base-Backbone interact. energy: -0.174 local terms energy: -70.442452 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -6.396 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: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -189.527193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.527193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.637843 (E_RNA) where: Base-Base interactions energy: -108.793 where: short stacking energy: -49.842 Base-Backbone interact. energy: -0.324 local terms energy: -80.521250 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -11.960 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: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -273.994864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.994864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.360167 (E_RNA) where: Base-Base interactions energy: -171.132 where: short stacking energy: -100.544 Base-Backbone interact. energy: -0.090 local terms energy: -103.138162 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -263.151796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.151796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.239168 (E_RNA) where: Base-Base interactions energy: -170.004 where: short stacking energy: -94.053 Base-Backbone interact. energy: -0.122 local terms energy: -93.112966 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -246.242492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.242492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.293747 (E_RNA) where: Base-Base interactions energy: -142.794 where: short stacking energy: -81.659 Base-Backbone interact. energy: -0.067 local terms energy: -103.432800 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -22.450 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: 224 Temperature: 1.050000 Total energy: -221.940942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.940942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.101815 (E_RNA) where: Base-Base interactions energy: -133.182 where: short stacking energy: -71.962 Base-Backbone interact. energy: -0.156 local terms energy: -88.763762 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -19.111 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: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -229.559539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.559539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.685320 (E_RNA) where: Base-Base interactions energy: -135.799 where: short stacking energy: -76.855 Base-Backbone interact. energy: -0.015 local terms energy: -93.871253 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -192.553203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.553203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.271280 (E_RNA) where: Base-Base interactions energy: -123.345 where: short stacking energy: -64.800 Base-Backbone interact. energy: -0.630 local terms energy: -74.296975 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -197.912024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.912024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.970376 (E_RNA) where: Base-Base interactions energy: -118.409 where: short stacking energy: -67.581 Base-Backbone interact. energy: -0.435 local terms energy: -79.125612 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -204.434973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.434973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.246881 (E_RNA) where: Base-Base interactions energy: -125.102 where: short stacking energy: -55.087 Base-Backbone interact. energy: -0.245 local terms energy: -83.899547 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -200.017226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.017226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.055166 (E_RNA) where: Base-Base interactions energy: -119.032 where: short stacking energy: -65.333 Base-Backbone interact. energy: -0.271 local terms energy: -80.752980 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -154.268128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.268128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.302922 (E_RNA) where: Base-Base interactions energy: -98.409 where: short stacking energy: -48.998 Base-Backbone interact. energy: -0.274 local terms energy: -55.620286 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -4.545 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -7.139 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: 225 Temperature: 0.900000 Total energy: -262.643035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.643035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.711026 (E_RNA) where: Base-Base interactions energy: -155.104 where: short stacking energy: -89.757 Base-Backbone interact. energy: -1.595 local terms energy: -106.011635 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -256.896868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.896868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.021304 (E_RNA) where: Base-Base interactions energy: -155.900 where: short stacking energy: -83.433 Base-Backbone interact. energy: -0.100 local terms energy: -101.021403 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -24.149 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: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -276.418529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.418529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.495509 (E_RNA) where: Base-Base interactions energy: -171.516 where: short stacking energy: -97.877 Base-Backbone interact. energy: 0.839 local terms energy: -105.818918 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -26.882 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: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -236.123044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.123044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.305087 (E_RNA) where: Base-Base interactions energy: -142.358 where: short stacking energy: -82.383 Base-Backbone interact. energy: -0.210 local terms energy: -93.737557 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -226.621267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.621267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.646450 (E_RNA) where: Base-Base interactions energy: -140.005 where: short stacking energy: -73.939 Base-Backbone interact. energy: -0.002 local terms energy: -86.640227 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -17.783 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: 225 Temperature: 1.150000 Total energy: -208.117868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.117868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.155860 (E_RNA) where: Base-Base interactions energy: -122.464 where: short stacking energy: -63.605 Base-Backbone interact. energy: -0.199 local terms energy: -85.493744 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -11.096 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: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -207.920398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.920398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.920398 (E_RNA) where: Base-Base interactions energy: -121.140 where: short stacking energy: -57.372 Base-Backbone interact. energy: -0.537 local terms energy: -86.243362 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -14.015 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: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -208.629118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.629118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.629118 (E_RNA) where: Base-Base interactions energy: -128.074 where: short stacking energy: -68.751 Base-Backbone interact. energy: 0.272 local terms energy: -80.827081 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -196.074295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.074295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.914842 (E_RNA) where: Base-Base interactions energy: -121.910 where: short stacking energy: -68.401 Base-Backbone interact. energy: -0.926 local terms energy: -77.079364 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -181.265334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.265334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.308399 (E_RNA) where: Base-Base interactions energy: -110.506 where: short stacking energy: -59.415 Base-Backbone interact. energy: -0.018 local terms energy: -70.784146 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -10.063 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -17.823 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: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -289.382152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.382152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.430373 (E_RNA) where: Base-Base interactions energy: -181.391 where: short stacking energy: -100.486 Base-Backbone interact. energy: -0.138 local terms energy: -107.901071 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -273.407609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.407609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.670619 (E_RNA) where: Base-Base interactions energy: -169.036 where: short stacking energy: -91.678 Base-Backbone interact. energy: -0.003 local terms energy: -104.632010 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -277.993641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.993641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.330134 (E_RNA) where: Base-Base interactions energy: -171.439 where: short stacking energy: -109.327 Base-Backbone interact. energy: -0.040 local terms energy: -106.850809 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -32.724 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -243.598752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.598752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.716990 (E_RNA) where: Base-Base interactions energy: -139.229 where: short stacking energy: -82.073 Base-Backbone interact. energy: -0.077 local terms energy: -104.410950 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -219.342035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.342035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.342035 (E_RNA) where: Base-Base interactions energy: -133.389 where: short stacking energy: -75.175 Base-Backbone interact. energy: -0.069 local terms energy: -85.884911 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -212.713985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.713985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.914746 (E_RNA) where: Base-Base interactions energy: -129.340 where: short stacking energy: -66.576 Base-Backbone interact. energy: -0.282 local terms energy: -83.292655 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -14.473 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -195.127034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.127034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.128121 (E_RNA) where: Base-Base interactions energy: -116.472 where: short stacking energy: -55.347 Base-Backbone interact. energy: 1.574 local terms energy: -80.230435 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -12.096 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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -217.982122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.982122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.994519 (E_RNA) where: Base-Base interactions energy: -126.306 where: short stacking energy: -62.347 Base-Backbone interact. energy: -0.808 local terms energy: -90.880892 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -18.825 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: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -179.396733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.396733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.575542 (E_RNA) where: Base-Base interactions energy: -108.407 where: short stacking energy: -57.210 Base-Backbone interact. energy: -0.193 local terms energy: -70.976495 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -10.576 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -181.246655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.246655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.185101 (E_RNA) where: Base-Base interactions energy: -108.380 where: short stacking energy: -62.686 Base-Backbone interact. energy: -0.084 local terms energy: -76.720912 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -289.356454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.356454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.663891 (E_RNA) where: Base-Base interactions energy: -183.066 where: short stacking energy: -96.990 Base-Backbone interact. energy: -0.694 local terms energy: -105.903761 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -278.572552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.572552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.639153 (E_RNA) where: Base-Base interactions energy: -168.766 where: short stacking energy: -104.778 Base-Backbone interact. energy: -0.016 local terms energy: -109.856598 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -29.835 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: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -256.248271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.248271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.319283 (E_RNA) where: Base-Base interactions energy: -162.856 where: short stacking energy: -93.368 Base-Backbone interact. energy: -0.443 local terms energy: -93.019741 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -233.686301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.686301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.749822 (E_RNA) where: Base-Base interactions energy: -132.630 where: short stacking energy: -73.567 Base-Backbone interact. energy: -0.044 local terms energy: -101.075745 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -226.605083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.605083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.691678 (E_RNA) where: Base-Base interactions energy: -132.435 where: short stacking energy: -66.574 Base-Backbone interact. energy: -0.094 local terms energy: -94.162562 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -224.595943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.595943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.610657 (E_RNA) where: Base-Base interactions energy: -134.854 where: short stacking energy: -66.883 Base-Backbone interact. energy: -0.420 local terms energy: -89.336912 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -17.360 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -192.811465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.811465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.818095 (E_RNA) where: Base-Base interactions energy: -115.379 where: short stacking energy: -53.745 Base-Backbone interact. energy: -0.100 local terms energy: -77.339591 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -12.810 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: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -201.363226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.363226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.425004 (E_RNA) where: Base-Base interactions energy: -121.323 where: short stacking energy: -61.587 Base-Backbone interact. energy: 0.153 local terms energy: -80.255727 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -13.201 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: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -198.618720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.618720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.958227 (E_RNA) where: Base-Base interactions energy: -119.089 where: short stacking energy: -65.241 Base-Backbone interact. energy: -0.095 local terms energy: -79.774350 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -193.589377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.589377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.914929 (E_RNA) where: Base-Base interactions energy: -117.476 where: short stacking energy: -70.629 Base-Backbone interact. energy: -0.109 local terms energy: -80.329849 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -275.815588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.815588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.897946 (E_RNA) where: Base-Base interactions energy: -172.304 where: short stacking energy: -104.898 Base-Backbone interact. energy: -0.189 local terms energy: -103.404861 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -28.412 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: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -253.960086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.960086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.061822 (E_RNA) where: Base-Base interactions energy: -151.790 where: short stacking energy: -84.962 Base-Backbone interact. energy: -0.112 local terms energy: -102.159464 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -267.042334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.042334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.059848 (E_RNA) where: Base-Base interactions energy: -163.251 where: short stacking energy: -84.468 Base-Backbone interact. energy: -0.094 local terms energy: -103.714828 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -28.082 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: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -236.788067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.788067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.963776 (E_RNA) where: Base-Base interactions energy: -139.828 where: short stacking energy: -76.582 Base-Backbone interact. energy: -0.171 local terms energy: -96.965203 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -25.373 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -249.934972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.934972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.988183 (E_RNA) where: Base-Base interactions energy: -158.923 where: short stacking energy: -84.146 Base-Backbone interact. energy: -0.043 local terms energy: -91.021454 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -219.102598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.102598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.160543 (E_RNA) where: Base-Base interactions energy: -137.487 where: short stacking energy: -74.142 Base-Backbone interact. energy: -0.008 local terms energy: -81.665126 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -15.924 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: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -220.330961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.330961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.560462 (E_RNA) where: Base-Base interactions energy: -123.473 where: short stacking energy: -68.183 Base-Backbone interact. energy: -0.078 local terms energy: -97.009476 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -21.699 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: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -206.604288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.604288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.604288 (E_RNA) where: Base-Base interactions energy: -115.490 where: short stacking energy: -52.302 Base-Backbone interact. energy: -0.069 local terms energy: -91.045521 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -16.271 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: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -178.705281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.705281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.835468 (E_RNA) where: Base-Base interactions energy: -105.855 where: short stacking energy: -45.111 Base-Backbone interact. energy: -0.053 local terms energy: -73.927997 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -6.820 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -179.479815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.479815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.604552 (E_RNA) where: Base-Base interactions energy: -110.415 where: short stacking energy: -57.614 Base-Backbone interact. energy: -0.119 local terms energy: -69.070480 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -280.358225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.358225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.376800 (E_RNA) where: Base-Base interactions energy: -175.514 where: short stacking energy: -98.295 Base-Backbone interact. energy: 0.117 local terms energy: -104.980024 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -29.588 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: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -279.892765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.892765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.940345 (E_RNA) where: Base-Base interactions energy: -168.501 where: short stacking energy: -101.386 Base-Backbone interact. energy: -0.047 local terms energy: -111.391957 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -260.084932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.084932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.118282 (E_RNA) where: Base-Base interactions energy: -156.939 where: short stacking energy: -90.306 Base-Backbone interact. energy: -0.010 local terms energy: -103.170002 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -27.379 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: 229 Temperature: 1.050000 Total energy: -264.520049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.520049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.524964 (E_RNA) where: Base-Base interactions energy: -154.554 where: short stacking energy: -80.123 Base-Backbone interact. energy: -0.578 local terms energy: -109.392274 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -27.899 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: 229 Temperature: 1.100000 Total energy: -242.789121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.789121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.789121 (E_RNA) where: Base-Base interactions energy: -148.580 where: short stacking energy: -87.543 Base-Backbone interact. energy: 0.333 local terms energy: -94.541439 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: -0.000 (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: -218.020850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.020850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.280481 (E_RNA) where: Base-Base interactions energy: -131.930 where: short stacking energy: -66.500 Base-Backbone interact. energy: -0.221 local terms energy: -86.129530 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -205.527647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.527647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.844204 (E_RNA) where: Base-Base interactions energy: -121.611 where: short stacking energy: -57.278 Base-Backbone interact. energy: 2.200 local terms energy: -86.433792 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -12.535 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -199.510442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.510442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.549278 (E_RNA) where: Base-Base interactions energy: -115.854 where: short stacking energy: -53.906 Base-Backbone interact. energy: -0.027 local terms energy: -83.668915 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -13.288 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: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -184.077452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.077452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.170377 (E_RNA) where: Base-Base interactions energy: -105.541 where: short stacking energy: -58.906 Base-Backbone interact. energy: 0.508 local terms energy: -79.137360 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -17.462 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: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -189.076784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.076784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.108107 (E_RNA) where: Base-Base interactions energy: -109.800 where: short stacking energy: -57.811 Base-Backbone interact. energy: -0.156 local terms energy: -79.152292 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -8.276 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -268.078316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.078316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.078316 (E_RNA) where: Base-Base interactions energy: -160.565 where: short stacking energy: -90.766 Base-Backbone interact. energy: -0.049 local terms energy: -107.463429 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -30.532 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: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -284.829248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.829248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.852541 (E_RNA) where: Base-Base interactions energy: -180.708 where: short stacking energy: -108.735 Base-Backbone interact. energy: -0.008 local terms energy: -104.135882 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -30.018 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: 230 Temperature: 1.000000 Total energy: -271.935636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.935636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.971067 (E_RNA) where: Base-Base interactions energy: -168.049 where: short stacking energy: -102.790 Base-Backbone interact. energy: -0.005 local terms energy: -103.917377 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -276.926131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.926131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.974247 (E_RNA) where: Base-Base interactions energy: -164.291 where: short stacking energy: -93.479 Base-Backbone interact. energy: -0.056 local terms energy: -112.627327 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -29.785 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: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -245.144718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.144718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.312764 (E_RNA) where: Base-Base interactions energy: -147.563 where: short stacking energy: -74.332 Base-Backbone interact. energy: -0.199 local terms energy: -97.550906 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -22.219 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: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -220.576454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.576454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.597414 (E_RNA) where: Base-Base interactions energy: -133.912 where: short stacking energy: -68.628 Base-Backbone interact. energy: -0.036 local terms energy: -86.648688 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -20.898 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -229.546387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.546387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.122346 (E_RNA) where: Base-Base interactions energy: -132.713 where: short stacking energy: -69.402 Base-Backbone interact. energy: -0.271 local terms energy: -99.138123 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 2.576 (S_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: -196.297791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.297791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.453711 (E_RNA) where: Base-Base interactions energy: -109.160 where: short stacking energy: -54.499 Base-Backbone interact. energy: -0.375 local terms energy: -86.918616 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -16.201 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -196.098479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.098479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.163743 (E_RNA) where: Base-Base interactions energy: -111.805 where: short stacking energy: -49.990 Base-Backbone interact. energy: 0.184 local terms energy: -84.542943 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -12.742 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: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -184.393429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.393429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.462709 (E_RNA) where: Base-Base interactions energy: -117.033 where: short stacking energy: -63.006 Base-Backbone interact. energy: 0.644 local terms energy: -68.073383 where: bonds (distance) C4'-P energy: -6.630 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -13.547 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: 231 Temperature: 0.900000 Total energy: -270.170393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.170393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.187441 (E_RNA) where: Base-Base interactions energy: -160.383 where: short stacking energy: -94.243 Base-Backbone interact. energy: -0.100 local terms energy: -109.704327 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -30.262 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: 231 Temperature: 0.950000 Total energy: -277.161437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.161437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.161437 (E_RNA) where: Base-Base interactions energy: -174.454 where: short stacking energy: -98.346 Base-Backbone interact. energy: -0.005 local terms energy: -102.702402 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -252.877160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.877160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.023543 (E_RNA) where: Base-Base interactions energy: -161.494 where: short stacking energy: -93.157 Base-Backbone interact. energy: -0.576 local terms energy: -90.953083 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -265.300911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.300911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.392561 (E_RNA) where: Base-Base interactions energy: -161.416 where: short stacking energy: -86.971 Base-Backbone interact. energy: -0.591 local terms energy: -103.385990 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -218.791614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.791614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.791614 (E_RNA) where: Base-Base interactions energy: -136.314 where: short stacking energy: -75.587 Base-Backbone interact. energy: -0.672 local terms energy: -81.805675 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -19.444 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: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -206.827419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.827419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.632538 (E_RNA) where: Base-Base interactions energy: -128.744 where: short stacking energy: -73.554 Base-Backbone interact. energy: -0.156 local terms energy: -78.733077 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -202.543131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.543131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.892491 (E_RNA) where: Base-Base interactions energy: -116.170 where: short stacking energy: -61.062 Base-Backbone interact. energy: -0.252 local terms energy: -88.470524 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -199.900444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.900444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.098971 (E_RNA) where: Base-Base interactions energy: -122.198 where: short stacking energy: -63.027 Base-Backbone interact. energy: -0.977 local terms energy: -76.923515 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -14.745 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: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -202.736455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.736455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.833557 (E_RNA) where: Base-Base interactions energy: -125.041 where: short stacking energy: -74.366 Base-Backbone interact. energy: -0.246 local terms energy: -77.546990 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -17.964 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: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -178.153501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.153501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.235801 (E_RNA) where: Base-Base interactions energy: -101.048 where: short stacking energy: -56.089 Base-Backbone interact. energy: -0.592 local terms energy: -76.596528 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -12.857 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: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -285.478168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.478168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.567760 (E_RNA) where: Base-Base interactions energy: -180.157 where: short stacking energy: -100.890 Base-Backbone interact. energy: -0.017 local terms energy: -105.393019 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -274.026851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.026851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.026851 (E_RNA) where: Base-Base interactions energy: -172.758 where: short stacking energy: -105.615 Base-Backbone interact. energy: -0.250 local terms energy: -101.018188 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -32.219 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: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -268.397086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.397086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.399980 (E_RNA) where: Base-Base interactions energy: -168.611 where: short stacking energy: -92.708 Base-Backbone interact. energy: -0.307 local terms energy: -99.481887 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -25.335 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: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -236.806941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.806941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.939370 (E_RNA) where: Base-Base interactions energy: -144.236 where: short stacking energy: -82.007 Base-Backbone interact. energy: 2.524 local terms energy: -95.227360 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -222.797526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.797526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.150782 (E_RNA) where: Base-Base interactions energy: -133.216 where: short stacking energy: -72.516 Base-Backbone interact. energy: -0.194 local terms energy: -92.740468 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -201.766809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.766809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.807144 (E_RNA) where: Base-Base interactions energy: -118.056 where: short stacking energy: -63.029 Base-Backbone interact. energy: -0.675 local terms energy: -83.075237 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -14.462 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: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -216.075786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.075786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.178141 (E_RNA) where: Base-Base interactions energy: -132.827 where: short stacking energy: -64.283 Base-Backbone interact. energy: -0.482 local terms energy: -82.868835 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -13.297 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: 232 Temperature: 1.250000 Total energy: -182.262221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.262221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.079823 (E_RNA) where: Base-Base interactions energy: -115.485 where: short stacking energy: -60.717 Base-Backbone interact. energy: -0.852 local terms energy: -69.742966 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -182.230091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.230091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.394303 (E_RNA) where: Base-Base interactions energy: -110.325 where: short stacking energy: -44.107 Base-Backbone interact. energy: -0.142 local terms energy: -71.927011 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -5.351 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: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -158.266511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.266511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.695248 (E_RNA) where: Base-Base interactions energy: -99.185 where: short stacking energy: -48.654 Base-Backbone interact. energy: -0.765 local terms energy: -58.745283 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -1.643 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -295.118267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.118267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.125072 (E_RNA) where: Base-Base interactions energy: -180.468 where: short stacking energy: -105.964 Base-Backbone interact. energy: -0.001 local terms energy: -114.655770 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -274.635144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.635144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.635144 (E_RNA) where: Base-Base interactions energy: -168.786 where: short stacking energy: -96.514 Base-Backbone interact. energy: -0.133 local terms energy: -105.715999 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -257.492731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.492731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.492731 (E_RNA) where: Base-Base interactions energy: -161.837 where: short stacking energy: -97.477 Base-Backbone interact. energy: -0.035 local terms energy: -95.619867 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.000 (S_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: 233 Temperature: 1.050000 Total energy: -223.534193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.534193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.663802 (E_RNA) where: Base-Base interactions energy: -141.025 where: short stacking energy: -82.342 Base-Backbone interact. energy: -0.259 local terms energy: -82.379914 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -227.221742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.221742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.138140 (E_RNA) where: Base-Base interactions energy: -142.546 where: short stacking energy: -77.545 Base-Backbone interact. energy: 0.562 local terms energy: -88.154227 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -216.940523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.940523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.434251 (E_RNA) where: Base-Base interactions energy: -134.863 where: short stacking energy: -76.915 Base-Backbone interact. energy: -0.134 local terms energy: -82.437061 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -216.276354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.276354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.276354 (E_RNA) where: Base-Base interactions energy: -132.112 where: short stacking energy: -77.965 Base-Backbone interact. energy: -0.226 local terms energy: -83.938597 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -203.108088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.108088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.128308 (E_RNA) where: Base-Base interactions energy: -131.126 where: short stacking energy: -65.905 Base-Backbone interact. energy: 0.051 local terms energy: -72.052857 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -12.930 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: 233 Temperature: 1.300000 Total energy: -169.790379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.790379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.960945 (E_RNA) where: Base-Base interactions energy: -93.901 where: short stacking energy: -47.308 Base-Backbone interact. energy: -0.911 local terms energy: -77.149515 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -13.520 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -188.762891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.762891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.985752 (E_RNA) where: Base-Base interactions energy: -107.526 where: short stacking energy: -55.242 Base-Backbone interact. energy: -0.566 local terms energy: -80.893142 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -13.758 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: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -266.821942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.821942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.878217 (E_RNA) where: Base-Base interactions energy: -161.047 where: short stacking energy: -92.435 Base-Backbone interact. energy: -0.205 local terms energy: -105.626652 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -270.210153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.210153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.250718 (E_RNA) where: Base-Base interactions energy: -154.784 where: short stacking energy: -94.807 Base-Backbone interact. energy: -0.061 local terms energy: -115.406297 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -30.244 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: 234 Temperature: 1.000000 Total energy: -241.596126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.596126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.652767 (E_RNA) where: Base-Base interactions energy: -147.523 where: short stacking energy: -76.036 Base-Backbone interact. energy: 0.596 local terms energy: -94.725426 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -20.209 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: 234 Temperature: 1.050000 Total energy: -234.597918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.597918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.607748 (E_RNA) where: Base-Base interactions energy: -143.101 where: short stacking energy: -83.176 Base-Backbone interact. energy: -0.260 local terms energy: -91.247524 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -22.137 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: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -225.162660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.162660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.211122 (E_RNA) where: Base-Base interactions energy: -142.903 where: short stacking energy: -75.712 Base-Backbone interact. energy: -0.601 local terms energy: -81.707029 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -19.911 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: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -230.436364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.436364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.467758 (E_RNA) where: Base-Base interactions energy: -131.374 where: short stacking energy: -77.148 Base-Backbone interact. energy: -0.299 local terms energy: -100.794711 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 2.031 (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: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -200.413869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.413869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.431762 (E_RNA) where: Base-Base interactions energy: -121.826 where: short stacking energy: -63.752 Base-Backbone interact. energy: -0.203 local terms energy: -78.403125 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -15.094 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: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -200.842697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.842697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.017366 (E_RNA) where: Base-Base interactions energy: -113.181 where: short stacking energy: -56.844 Base-Backbone interact. energy: -0.062 local terms energy: -87.774385 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -195.707737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.707737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.765102 (E_RNA) where: Base-Base interactions energy: -126.256 where: short stacking energy: -65.731 Base-Backbone interact. energy: -0.599 local terms energy: -68.910535 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -8.068 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: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -170.196509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.196509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.196509 (E_RNA) where: Base-Base interactions energy: -95.034 where: short stacking energy: -40.460 Base-Backbone interact. energy: -0.772 local terms energy: -74.390859 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -9.261 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: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -274.606645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.606645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.606645 (E_RNA) where: Base-Base interactions energy: -172.249 where: short stacking energy: -93.662 Base-Backbone interact. energy: -0.292 local terms energy: -102.065605 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -25.929 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: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -268.632587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.632587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.632587 (E_RNA) where: Base-Base interactions energy: -165.410 where: short stacking energy: -98.558 Base-Backbone interact. energy: -0.187 local terms energy: -103.036200 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -24.216 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -250.127574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.127574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.187070 (E_RNA) where: Base-Base interactions energy: -154.269 where: short stacking energy: -89.028 Base-Backbone interact. energy: -0.069 local terms energy: -95.849079 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -243.143861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.143861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.172489 (E_RNA) where: Base-Base interactions energy: -133.351 where: short stacking energy: -71.969 Base-Backbone interact. energy: -0.798 local terms energy: -109.024018 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -25.292 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: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -249.050820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.050820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.165741 (E_RNA) where: Base-Base interactions energy: -149.041 where: short stacking energy: -80.326 Base-Backbone interact. energy: -0.202 local terms energy: -99.922387 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -213.094708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.094708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.114273 (E_RNA) where: Base-Base interactions energy: -124.882 where: short stacking energy: -56.157 Base-Backbone interact. energy: -0.034 local terms energy: -88.198217 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -16.216 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: 235 Temperature: 1.200000 Total energy: -196.858501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.858501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.330062 (E_RNA) where: Base-Base interactions energy: -122.564 where: short stacking energy: -56.820 Base-Backbone interact. energy: -0.137 local terms energy: -81.628624 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -10.947 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -190.740441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.740441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.841447 (E_RNA) where: Base-Base interactions energy: -120.765 where: short stacking energy: -69.276 Base-Backbone interact. energy: -0.144 local terms energy: -69.931829 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -14.453 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: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -192.085327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.085327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.247078 (E_RNA) where: Base-Base interactions energy: -122.328 where: short stacking energy: -65.465 Base-Backbone interact. energy: -0.217 local terms energy: -69.702280 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -14.901 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: 235 Temperature: 1.350000 Total energy: -171.366922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.366922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.394124 (E_RNA) where: Base-Base interactions energy: -108.931 where: short stacking energy: -52.288 Base-Backbone interact. energy: 0.217 local terms energy: -62.679668 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -5.575 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: 236 Temperature: 0.900000 Total energy: -266.315287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.315287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.317372 (E_RNA) where: Base-Base interactions energy: -165.575 where: short stacking energy: -93.990 Base-Backbone interact. energy: -0.027 local terms energy: -100.715250 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -19.850 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: 236 Temperature: 0.950000 Total energy: -250.900084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.900084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.993128 (E_RNA) where: Base-Base interactions energy: -150.436 where: short stacking energy: -83.534 Base-Backbone interact. energy: -0.130 local terms energy: -100.427661 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -266.349857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.349857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.349857 (E_RNA) where: Base-Base interactions energy: -159.256 where: short stacking energy: -94.919 Base-Backbone interact. energy: 2.627 local terms energy: -109.720479 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -27.884 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: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -241.733218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.733218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.156311 (E_RNA) where: Base-Base interactions energy: -138.619 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.044 local terms energy: -103.494049 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -249.692870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.692870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.813532 (E_RNA) where: Base-Base interactions energy: -151.224 where: short stacking energy: -85.532 Base-Backbone interact. energy: -0.011 local terms energy: -98.578775 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -22.667 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: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -222.185230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.185230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.350011 (E_RNA) where: Base-Base interactions energy: -128.789 where: short stacking energy: -70.143 Base-Backbone interact. energy: -0.030 local terms energy: -93.531072 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -206.064519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.064519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.141442 (E_RNA) where: Base-Base interactions energy: -122.949 where: short stacking energy: -68.103 Base-Backbone interact. energy: -0.721 local terms energy: -84.470873 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -10.871 Dist. restrs. and SS energy: 2.077 (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: 236 Temperature: 1.250000 Total energy: -199.866346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.866346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.040815 (E_RNA) where: Base-Base interactions energy: -117.402 where: short stacking energy: -56.746 Base-Backbone interact. energy: 0.091 local terms energy: -82.729687 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -10.363 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: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -213.443564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.443564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.758250 (E_RNA) where: Base-Base interactions energy: -125.895 where: short stacking energy: -65.217 Base-Backbone interact. energy: -0.309 local terms energy: -87.553572 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -159.884030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.884030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.042655 (E_RNA) where: Base-Base interactions energy: -94.127 where: short stacking energy: -45.679 Base-Backbone interact. energy: -0.469 local terms energy: -67.446664 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -258.221436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.221436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.254744 (E_RNA) where: Base-Base interactions energy: -154.812 where: short stacking energy: -88.920 Base-Backbone interact. energy: -0.130 local terms energy: -103.312571 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -21.284 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -275.823542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.823542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.975769 (E_RNA) where: Base-Base interactions energy: -167.954 where: short stacking energy: -94.709 Base-Backbone interact. energy: -0.023 local terms energy: -107.999145 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -250.305543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.305543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.960564 (E_RNA) where: Base-Base interactions energy: -155.987 where: short stacking energy: -86.445 Base-Backbone interact. energy: -0.326 local terms energy: -94.647449 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -229.253233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.253233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.258999 (E_RNA) where: Base-Base interactions energy: -137.700 where: short stacking energy: -68.062 Base-Backbone interact. energy: -0.550 local terms energy: -91.009449 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -16.008 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: 237 Temperature: 1.100000 Total energy: -249.630964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.630964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.673767 (E_RNA) where: Base-Base interactions energy: -149.977 where: short stacking energy: -84.146 Base-Backbone interact. energy: -0.039 local terms energy: -99.658218 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -220.319776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.319776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.588746 (E_RNA) where: Base-Base interactions energy: -135.212 where: short stacking energy: -79.854 Base-Backbone interact. energy: 3.024 local terms energy: -88.400058 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -206.433024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.433024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.727329 (E_RNA) where: Base-Base interactions energy: -121.033 where: short stacking energy: -60.561 Base-Backbone interact. energy: -0.025 local terms energy: -85.669627 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -208.744595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.744595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.958155 (E_RNA) where: Base-Base interactions energy: -124.836 where: short stacking energy: -68.271 Base-Backbone interact. energy: 0.746 local terms energy: -84.868289 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -20.419 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: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -188.672713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.672713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.141582 (E_RNA) where: Base-Base interactions energy: -123.116 where: short stacking energy: -58.540 Base-Backbone interact. energy: -0.068 local terms energy: -65.957581 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -138.411581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.411581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.047086 (E_RNA) where: Base-Base interactions energy: -82.700 where: short stacking energy: -44.492 Base-Backbone interact. energy: 0.172 local terms energy: -57.518393 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -275.095277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.095277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.108226 (E_RNA) where: Base-Base interactions energy: -167.945 where: short stacking energy: -94.920 Base-Backbone interact. energy: -0.143 local terms energy: -107.019904 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -27.848 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: 238 Temperature: 0.950000 Total energy: -257.597155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.597155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.746410 (E_RNA) where: Base-Base interactions energy: -158.275 where: short stacking energy: -92.167 Base-Backbone interact. energy: 0.112 local terms energy: -99.583020 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -22.503 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -243.728779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.728779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.728830 (E_RNA) where: Base-Base interactions energy: -145.367 where: short stacking energy: -84.324 Base-Backbone interact. energy: -0.091 local terms energy: -98.271160 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -21.519 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: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -229.929368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.929368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.006679 (E_RNA) where: Base-Base interactions energy: -136.458 where: short stacking energy: -72.740 Base-Backbone interact. energy: -0.173 local terms energy: -93.375466 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -14.314 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: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -230.105416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.105416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.413297 (E_RNA) where: Base-Base interactions energy: -140.759 where: short stacking energy: -77.531 Base-Backbone interact. energy: -0.016 local terms energy: -89.637568 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -236.253764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.253764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.253829 (E_RNA) where: Base-Base interactions energy: -140.345 where: short stacking energy: -82.691 Base-Backbone interact. energy: -0.105 local terms energy: -95.803415 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -20.837 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: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -215.250011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.250011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.441864 (E_RNA) where: Base-Base interactions energy: -126.914 where: short stacking energy: -70.731 Base-Backbone interact. energy: -0.152 local terms energy: -88.375655 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -15.635 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -177.702057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.702057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.738005 (E_RNA) where: Base-Base interactions energy: -114.958 where: short stacking energy: -55.944 Base-Backbone interact. energy: -0.186 local terms energy: -67.594148 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -7.109 Dist. restrs. and SS energy: 5.036 (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: 238 Temperature: 1.300000 Total energy: -183.521222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.521222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.487675 (E_RNA) where: Base-Base interactions energy: -104.311 where: short stacking energy: -54.438 Base-Backbone interact. energy: -0.056 local terms energy: -80.120653 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -14.312 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: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -170.829732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.829732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.924771 (E_RNA) where: Base-Base interactions energy: -104.113 where: short stacking energy: -55.347 Base-Backbone interact. energy: -0.208 local terms energy: -66.603482 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -9.953 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: 239 Temperature: 0.900000 Total energy: -285.647232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.647232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.840803 (E_RNA) where: Base-Base interactions energy: -181.020 where: short stacking energy: -105.606 Base-Backbone interact. energy: -0.001 local terms energy: -104.819984 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -257.508318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.508318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.508318 (E_RNA) where: Base-Base interactions energy: -150.478 where: short stacking energy: -84.869 Base-Backbone interact. energy: -0.110 local terms energy: -106.920719 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -23.503 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: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -251.294266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.294266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.354939 (E_RNA) where: Base-Base interactions energy: -153.925 where: short stacking energy: -82.699 Base-Backbone interact. energy: 0.770 local terms energy: -98.199359 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -243.945740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.945740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.981109 (E_RNA) where: Base-Base interactions energy: -141.422 where: short stacking energy: -77.087 Base-Backbone interact. energy: -0.183 local terms energy: -102.376097 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -220.364965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.364965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.364965 (E_RNA) where: Base-Base interactions energy: -140.518 where: short stacking energy: -62.015 Base-Backbone interact. energy: 1.195 local terms energy: -81.041873 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -9.220 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: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -231.485014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.485014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.554008 (E_RNA) where: Base-Base interactions energy: -137.466 where: short stacking energy: -67.710 Base-Backbone interact. energy: -0.306 local terms energy: -93.781905 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -19.507 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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -204.566708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.566708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.577408 (E_RNA) where: Base-Base interactions energy: -114.139 where: short stacking energy: -40.467 Base-Backbone interact. energy: 0.177 local terms energy: -90.614909 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -11.465 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: 239 Temperature: 1.250000 Total energy: -185.256743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.256743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.289830 (E_RNA) where: Base-Base interactions energy: -104.255 where: short stacking energy: -57.517 Base-Backbone interact. energy: -0.072 local terms energy: -80.963254 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -9.451 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: 239 Temperature: 1.300000 Total energy: -178.924022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.924022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.090734 (E_RNA) where: Base-Base interactions energy: -110.181 where: short stacking energy: -40.012 Base-Backbone interact. energy: -0.184 local terms energy: -68.726317 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -184.757180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.757180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.805574 (E_RNA) where: Base-Base interactions energy: -102.065 where: short stacking energy: -46.454 Base-Backbone interact. energy: -0.034 local terms energy: -82.707063 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -8.151 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: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -283.147647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.147647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.147647 (E_RNA) where: Base-Base interactions energy: -170.143 where: short stacking energy: -95.920 Base-Backbone interact. energy: -0.051 local terms energy: -112.953699 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -267.795819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.795819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.995791 (E_RNA) where: Base-Base interactions energy: -160.671 where: short stacking energy: -99.289 Base-Backbone interact. energy: -0.119 local terms energy: -107.204967 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -255.953098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.953098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.953098 (E_RNA) where: Base-Base interactions energy: -153.639 where: short stacking energy: -90.813 Base-Backbone interact. energy: -0.687 local terms energy: -101.626408 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -25.219 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: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -251.196328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.196328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.291626 (E_RNA) where: Base-Base interactions energy: -145.581 where: short stacking energy: -84.223 Base-Backbone interact. energy: -0.084 local terms energy: -105.626629 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -28.669 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -218.550603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.550603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.571554 (E_RNA) where: Base-Base interactions energy: -133.936 where: short stacking energy: -65.149 Base-Backbone interact. energy: -0.052 local terms energy: -84.583368 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -19.662 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: 240 Temperature: 1.150000 Total energy: -221.434584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.434584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.456451 (E_RNA) where: Base-Base interactions energy: -139.078 where: short stacking energy: -70.727 Base-Backbone interact. energy: -0.153 local terms energy: -82.225533 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -207.678496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.678496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.720457 (E_RNA) where: Base-Base interactions energy: -114.887 where: short stacking energy: -54.418 Base-Backbone interact. energy: -0.282 local terms energy: -92.551278 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -16.344 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: 240 Temperature: 1.250000 Total energy: -201.081523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.081523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.150269 (E_RNA) where: Base-Base interactions energy: -118.725 where: short stacking energy: -59.829 Base-Backbone interact. energy: -0.297 local terms energy: -82.128139 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -9.490 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -180.088776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.088776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.501158 (E_RNA) where: Base-Base interactions energy: -114.825 where: short stacking energy: -50.749 Base-Backbone interact. energy: -0.417 local terms energy: -68.259333 where: bonds (distance) C4'-P energy: -9.786 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -185.004166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.004166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.641518 (E_RNA) where: Base-Base interactions energy: -115.796 where: short stacking energy: -63.661 Base-Backbone interact. energy: -0.329 local terms energy: -69.516402 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -10.940 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -275.813812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.813812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.888989 (E_RNA) where: Base-Base interactions energy: -171.980 where: short stacking energy: -102.414 Base-Backbone interact. energy: -0.001 local terms energy: -103.908048 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -271.330257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.330257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.341005 (E_RNA) where: Base-Base interactions energy: -163.366 where: short stacking energy: -99.642 Base-Backbone interact. energy: -0.258 local terms energy: -107.716736 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -239.553961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.553961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.562522 (E_RNA) where: Base-Base interactions energy: -143.439 where: short stacking energy: -84.423 Base-Backbone interact. energy: -0.044 local terms energy: -96.079943 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -21.586 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: 241 Temperature: 1.050000 Total energy: -243.759205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.759205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.937943 (E_RNA) where: Base-Base interactions energy: -141.428 where: short stacking energy: -84.715 Base-Backbone interact. energy: -0.112 local terms energy: -102.397710 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -226.730081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.730081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.501418 (E_RNA) where: Base-Base interactions energy: -126.344 where: short stacking energy: -78.997 Base-Backbone interact. energy: -0.004 local terms energy: -101.152955 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. 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: -214.446157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.446157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.655173 (E_RNA) where: Base-Base interactions energy: -126.287 where: short stacking energy: -71.090 Base-Backbone interact. energy: -1.086 local terms energy: -87.281549 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -19.574 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -192.928479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.928479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.222223 (E_RNA) where: Base-Base interactions energy: -115.827 where: short stacking energy: -54.260 Base-Backbone interact. energy: -0.154 local terms energy: -77.241799 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -10.002 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -188.110844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.110844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.248524 (E_RNA) where: Base-Base interactions energy: -113.144 where: short stacking energy: -51.994 Base-Backbone interact. energy: -0.111 local terms energy: -74.992770 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -9.082 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: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -174.967123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.967123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.237528 (E_RNA) where: Base-Base interactions energy: -113.039 where: short stacking energy: -54.273 Base-Backbone interact. energy: 1.875 local terms energy: -64.073260 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -172.316367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.316367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.404513 (E_RNA) where: Base-Base interactions energy: -105.785 where: short stacking energy: -44.567 Base-Backbone interact. energy: -0.233 local terms energy: -66.386738 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -279.793974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.793974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.853339 (E_RNA) where: Base-Base interactions energy: -163.895 where: short stacking energy: -98.632 Base-Backbone interact. energy: -0.009 local terms energy: -115.948765 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -271.016642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.016642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.113091 (E_RNA) where: Base-Base interactions energy: -161.203 where: short stacking energy: -91.957 Base-Backbone interact. energy: -0.562 local terms energy: -109.348308 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -31.565 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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -258.659728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.659728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.958799 (E_RNA) where: Base-Base interactions energy: -159.725 where: short stacking energy: -88.817 Base-Backbone interact. energy: -0.342 local terms energy: -98.891684 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -227.615878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.615878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.749223 (E_RNA) where: Base-Base interactions energy: -131.645 where: short stacking energy: -72.217 Base-Backbone interact. energy: -0.002 local terms energy: -96.101926 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -239.470431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.470431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.487142 (E_RNA) where: Base-Base interactions energy: -141.034 where: short stacking energy: -85.014 Base-Backbone interact. energy: -0.030 local terms energy: -98.423126 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -217.364387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.364387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.537932 (E_RNA) where: Base-Base interactions energy: -126.730 where: short stacking energy: -70.746 Base-Backbone interact. energy: 0.281 local terms energy: -91.089147 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -202.631892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.631892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.677939 (E_RNA) where: Base-Base interactions energy: -126.552 where: short stacking energy: -64.056 Base-Backbone interact. energy: -0.270 local terms energy: -75.856250 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -13.960 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -220.130524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.130524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.212498 (E_RNA) where: Base-Base interactions energy: -128.589 where: short stacking energy: -65.999 Base-Backbone interact. energy: -0.050 local terms energy: -91.574014 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -16.714 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: 242 Temperature: 1.300000 Total energy: -177.151449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.151449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.267353 (E_RNA) where: Base-Base interactions energy: -105.424 where: short stacking energy: -39.472 Base-Backbone interact. energy: -0.058 local terms energy: -71.784751 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -7.201 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: 242 Temperature: 1.350000 Total energy: -169.357045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.357045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.502139 (E_RNA) where: Base-Base interactions energy: -94.591 where: short stacking energy: -50.483 Base-Backbone interact. energy: -0.548 local terms energy: -74.363648 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -272.658601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.658601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.814373 (E_RNA) where: Base-Base interactions energy: -158.580 where: short stacking energy: -93.393 Base-Backbone interact. energy: -0.002 local terms energy: -114.232538 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -268.127386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.127386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.227499 (E_RNA) where: Base-Base interactions energy: -162.699 where: short stacking energy: -95.096 Base-Backbone interact. energy: -0.038 local terms energy: -105.490279 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -31.059 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: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -256.592048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.592048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.677124 (E_RNA) where: Base-Base interactions energy: -155.527 where: short stacking energy: -96.076 Base-Backbone interact. energy: -0.011 local terms energy: -101.138966 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -248.727111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.727111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.902160 (E_RNA) where: Base-Base interactions energy: -149.561 where: short stacking energy: -89.527 Base-Backbone interact. energy: -0.003 local terms energy: -99.338897 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -236.706887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.706887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.720447 (E_RNA) where: Base-Base interactions energy: -141.790 where: short stacking energy: -65.558 Base-Backbone interact. energy: -0.121 local terms energy: -94.808479 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -17.974 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: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -206.207656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.207656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.285355 (E_RNA) where: Base-Base interactions energy: -120.985 where: short stacking energy: -67.190 Base-Backbone interact. energy: -0.070 local terms energy: -85.230269 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -10.663 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -210.674594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.674594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.716856 (E_RNA) where: Base-Base interactions energy: -118.097 where: short stacking energy: -58.750 Base-Backbone interact. energy: -0.079 local terms energy: -92.540660 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -190.035053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.035053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.035053 (E_RNA) where: Base-Base interactions energy: -109.488 where: short stacking energy: -49.154 Base-Backbone interact. energy: -0.023 local terms energy: -80.524447 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -7.391 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -179.073554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.073554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.165604 (E_RNA) where: Base-Base interactions energy: -109.052 where: short stacking energy: -55.665 Base-Backbone interact. energy: -0.536 local terms energy: -72.577766 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: 3.092 (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: 243 Temperature: 1.350000 Total energy: -174.475902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.475902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.650187 (E_RNA) where: Base-Base interactions energy: -101.871 where: short stacking energy: -46.240 Base-Backbone interact. energy: -0.666 local terms energy: -72.112916 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -1.809 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: 244 Temperature: 0.900000 Total energy: -288.808082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.808082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.831636 (E_RNA) where: Base-Base interactions energy: -179.662 where: short stacking energy: -104.676 Base-Backbone interact. energy: -0.055 local terms energy: -109.115015 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -265.691187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.691187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.186056 (E_RNA) where: Base-Base interactions energy: -156.652 where: short stacking energy: -98.651 Base-Backbone interact. energy: -0.026 local terms energy: -109.508692 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -267.388681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.388681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.664519 (E_RNA) where: Base-Base interactions energy: -165.689 where: short stacking energy: -92.134 Base-Backbone interact. energy: -0.024 local terms energy: -101.951887 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -238.425527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.425527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.443544 (E_RNA) where: Base-Base interactions energy: -138.709 where: short stacking energy: -70.421 Base-Backbone interact. energy: -0.124 local terms energy: -99.610707 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -16.680 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -235.408428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.408428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.408428 (E_RNA) where: Base-Base interactions energy: -139.680 where: short stacking energy: -60.861 Base-Backbone interact. energy: -0.333 local terms energy: -95.395214 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.000 (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: 244 Temperature: 1.150000 Total energy: -219.299785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.299785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.541344 (E_RNA) where: Base-Base interactions energy: -123.468 where: short stacking energy: -63.041 Base-Backbone interact. energy: -0.151 local terms energy: -95.921858 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -201.022516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.022516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.414443 (E_RNA) where: Base-Base interactions energy: -117.513 where: short stacking energy: -53.246 Base-Backbone interact. energy: -0.577 local terms energy: -83.324355 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -11.141 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -190.673240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.673240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.826528 (E_RNA) where: Base-Base interactions energy: -118.477 where: short stacking energy: -49.753 Base-Backbone interact. energy: -0.843 local terms energy: -71.506344 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -2.770 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: 244 Temperature: 1.300000 Total energy: -188.975794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.975794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.040336 (E_RNA) where: Base-Base interactions energy: -105.253 where: short stacking energy: -45.646 Base-Backbone interact. energy: -0.387 local terms energy: -83.400535 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -12.091 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: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -174.415688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.415688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.158463 (E_RNA) where: Base-Base interactions energy: -100.844 where: short stacking energy: -57.689 Base-Backbone interact. energy: -0.166 local terms energy: -77.148566 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -10.328 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -284.408437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.408437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.431919 (E_RNA) where: Base-Base interactions energy: -179.375 where: short stacking energy: -99.988 Base-Backbone interact. energy: -0.001 local terms energy: -105.056431 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -29.654 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: 245 Temperature: 0.950000 Total energy: -278.979549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.979549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.979549 (E_RNA) where: Base-Base interactions energy: -173.698 where: short stacking energy: -98.017 Base-Backbone interact. energy: -0.001 local terms energy: -105.280208 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -27.995 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: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -270.929466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.929466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.052618 (E_RNA) where: Base-Base interactions energy: -167.156 where: short stacking energy: -94.578 Base-Backbone interact. energy: -0.001 local terms energy: -103.896248 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -26.715 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: 245 Temperature: 1.050000 Total energy: -234.863186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.863186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.863186 (E_RNA) where: Base-Base interactions energy: -150.442 where: short stacking energy: -81.216 Base-Backbone interact. energy: -0.191 local terms energy: -84.230139 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -15.193 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: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -217.158649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.158649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.187395 (E_RNA) where: Base-Base interactions energy: -131.089 where: short stacking energy: -71.398 Base-Backbone interact. energy: -0.185 local terms energy: -85.912720 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -16.717 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: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -227.726137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.726137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.726137 (E_RNA) where: Base-Base interactions energy: -139.297 where: short stacking energy: -68.469 Base-Backbone interact. energy: 1.823 local terms energy: -90.252212 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -20.656 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: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -189.167904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.167904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.300604 (E_RNA) where: Base-Base interactions energy: -99.076 where: short stacking energy: -50.390 Base-Backbone interact. energy: -0.204 local terms energy: -93.020364 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -176.812021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.812021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.850676 (E_RNA) where: Base-Base interactions energy: -94.283 where: short stacking energy: -45.132 Base-Backbone interact. energy: -0.113 local terms energy: -82.455147 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -7.478 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: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -182.999685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.999685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.069729 (E_RNA) where: Base-Base interactions energy: -110.659 where: short stacking energy: -52.795 Base-Backbone interact. energy: -0.995 local terms energy: -71.415921 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -175.064155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.064155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.479321 (E_RNA) where: Base-Base interactions energy: -110.217 where: short stacking energy: -64.558 Base-Backbone interact. energy: -0.147 local terms energy: -67.115431 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -10.984 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -269.190254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.190254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.707286 (E_RNA) where: Base-Base interactions energy: -163.753 where: short stacking energy: -88.182 Base-Backbone interact. energy: 1.073 local terms energy: -107.027679 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -265.701093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.701093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.701093 (E_RNA) where: Base-Base interactions energy: -157.161 where: short stacking energy: -96.320 Base-Backbone interact. energy: -0.091 local terms energy: -108.449446 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -27.710 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: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -246.781553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.781553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.781553 (E_RNA) where: Base-Base interactions energy: -151.911 where: short stacking energy: -86.605 Base-Backbone interact. energy: -0.306 local terms energy: -94.564700 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -21.617 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: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -236.778461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.778461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.286890 (E_RNA) where: Base-Base interactions energy: -148.561 where: short stacking energy: -87.460 Base-Backbone interact. energy: -0.098 local terms energy: -88.627854 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -222.095750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.095750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.304729 (E_RNA) where: Base-Base interactions energy: -123.517 where: short stacking energy: -64.467 Base-Backbone interact. energy: -0.026 local terms energy: -98.761784 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -23.120 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -209.100908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.100908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.312839 (E_RNA) where: Base-Base interactions energy: -117.503 where: short stacking energy: -56.982 Base-Backbone interact. energy: -0.254 local terms energy: -91.555178 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -10.468 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -208.191694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.191694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.306328 (E_RNA) where: Base-Base interactions energy: -126.708 where: short stacking energy: -65.197 Base-Backbone interact. energy: -0.381 local terms energy: -81.217008 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -12.343 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -175.150812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.150812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.317781 (E_RNA) where: Base-Base interactions energy: -93.942 where: short stacking energy: -51.499 Base-Backbone interact. energy: -0.013 local terms energy: -83.362819 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -188.480744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.480744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.532819 (E_RNA) where: Base-Base interactions energy: -111.145 where: short stacking energy: -56.897 Base-Backbone interact. energy: 5.223 local terms energy: -82.611161 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -14.360 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -158.403691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.403691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.501667 (E_RNA) where: Base-Base interactions energy: -91.706 where: short stacking energy: -39.084 Base-Backbone interact. energy: 0.450 local terms energy: -67.246131 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -7.745 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: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -284.598943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.598943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.675084 (E_RNA) where: Base-Base interactions energy: -172.400 where: short stacking energy: -95.964 Base-Backbone interact. energy: -0.074 local terms energy: -112.200842 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -30.472 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -249.014383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.014383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.014383 (E_RNA) where: Base-Base interactions energy: -154.542 where: short stacking energy: -81.692 Base-Backbone interact. energy: -0.031 local terms energy: -94.441062 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -19.796 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: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -254.997993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.997993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.172007 (E_RNA) where: Base-Base interactions energy: -154.779 where: short stacking energy: -93.793 Base-Backbone interact. energy: -0.241 local terms energy: -100.152689 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -220.015411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.015411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.957487 (E_RNA) where: Base-Base interactions energy: -133.057 where: short stacking energy: -63.593 Base-Backbone interact. energy: -0.209 local terms energy: -89.691888 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -227.852994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.852994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.153152 (E_RNA) where: Base-Base interactions energy: -139.424 where: short stacking energy: -80.940 Base-Backbone interact. energy: -0.002 local terms energy: -88.726708 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -209.979725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.979725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.014011 (E_RNA) where: Base-Base interactions energy: -127.356 where: short stacking energy: -67.036 Base-Backbone interact. energy: -0.264 local terms energy: -82.393754 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -16.835 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: 247 Temperature: 1.200000 Total energy: -207.784235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.784235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.024692 (E_RNA) where: Base-Base interactions energy: -125.992 where: short stacking energy: -59.670 Base-Backbone interact. energy: -0.008 local terms energy: -82.024549 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -186.199585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.199585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.477829 (E_RNA) where: Base-Base interactions energy: -110.338 where: short stacking energy: -47.732 Base-Backbone interact. energy: -0.397 local terms energy: -75.743339 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -178.233928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.233928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.292994 (E_RNA) where: Base-Base interactions energy: -101.532 where: short stacking energy: -48.105 Base-Backbone interact. energy: -0.027 local terms energy: -76.734057 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -5.499 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: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -166.406536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.406536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.433504 (E_RNA) where: Base-Base interactions energy: -105.919 where: short stacking energy: -48.109 Base-Backbone interact. energy: -0.598 local terms energy: -59.916968 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -3.509 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: 248 Temperature: 0.900000 Total energy: -250.977406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.977406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.162326 (E_RNA) where: Base-Base interactions energy: -152.391 where: short stacking energy: -87.649 Base-Backbone interact. energy: -0.016 local terms energy: -98.755601 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -20.507 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: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -265.801531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.801531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.849367 (E_RNA) where: Base-Base interactions energy: -166.150 where: short stacking energy: -92.612 Base-Backbone interact. energy: -0.003 local terms energy: -99.696352 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -24.618 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: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -249.251712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.251712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.251712 (E_RNA) where: Base-Base interactions energy: -146.932 where: short stacking energy: -87.709 Base-Backbone interact. energy: -0.160 local terms energy: -102.159497 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.000 (S_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: -214.278991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.278991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.341758 (E_RNA) where: Base-Base interactions energy: -139.953 where: short stacking energy: -76.079 Base-Backbone interact. energy: -0.114 local terms energy: -77.274695 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: 3.063 (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: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -220.459362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.459362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.475811 (E_RNA) where: Base-Base interactions energy: -134.446 where: short stacking energy: -76.441 Base-Backbone interact. energy: -0.316 local terms energy: -85.713864 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -17.953 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: 248 Temperature: 1.150000 Total energy: -206.079468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.079468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.870467 (E_RNA) where: Base-Base interactions energy: -123.699 where: short stacking energy: -77.281 Base-Backbone interact. energy: 2.261 local terms energy: -85.433313 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -15.328 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -212.003010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.003010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.003010 (E_RNA) where: Base-Base interactions energy: -125.627 where: short stacking energy: -64.745 Base-Backbone interact. energy: -0.403 local terms energy: -85.973183 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -195.026410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.026410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.105198 (E_RNA) where: Base-Base interactions energy: -113.782 where: short stacking energy: -54.171 Base-Backbone interact. energy: -0.421 local terms energy: -80.902771 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -190.436433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.436433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.968752 (E_RNA) where: Base-Base interactions energy: -114.387 where: short stacking energy: -62.653 Base-Backbone interact. energy: -0.207 local terms energy: -76.374853 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -184.010273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.010273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.748259 (E_RNA) where: Base-Base interactions energy: -112.890 where: short stacking energy: -57.997 Base-Backbone interact. energy: -0.229 local terms energy: -72.629457 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -276.116602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.116602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.266023 (E_RNA) where: Base-Base interactions energy: -166.407 where: short stacking energy: -96.403 Base-Backbone interact. energy: -0.326 local terms energy: -109.532101 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -25.612 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: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -257.233532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.233532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.441741 (E_RNA) where: Base-Base interactions energy: -159.206 where: short stacking energy: -92.652 Base-Backbone interact. energy: -0.140 local terms energy: -98.095594 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -260.556253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.556253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.689276 (E_RNA) where: Base-Base interactions energy: -151.081 where: short stacking energy: -87.643 Base-Backbone interact. energy: -0.367 local terms energy: -109.241491 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -26.066 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: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -230.333832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.333832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.495297 (E_RNA) where: Base-Base interactions energy: -139.889 where: short stacking energy: -62.988 Base-Backbone interact. energy: -0.098 local terms energy: -90.508843 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -11.803 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: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -201.032690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.032690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.635199 (E_RNA) where: Base-Base interactions energy: -121.231 where: short stacking energy: -65.872 Base-Backbone interact. energy: -0.302 local terms energy: -82.102318 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -12.985 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -227.530016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.530016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.573626 (E_RNA) where: Base-Base interactions energy: -144.689 where: short stacking energy: -72.844 Base-Backbone interact. energy: -0.209 local terms energy: -82.675482 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -213.013065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.013065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.221136 (E_RNA) where: Base-Base interactions energy: -132.209 where: short stacking energy: -68.176 Base-Backbone interact. energy: -0.335 local terms energy: -80.677739 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -16.145 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -227.801870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.801870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.910423 (E_RNA) where: Base-Base interactions energy: -133.012 where: short stacking energy: -73.798 Base-Backbone interact. energy: -0.045 local terms energy: -94.853719 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -183.941628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.941628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.942888 (E_RNA) where: Base-Base interactions energy: -104.264 where: short stacking energy: -51.696 Base-Backbone interact. energy: -1.144 local terms energy: -78.535307 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -12.359 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: 249 Temperature: 1.350000 Total energy: -174.446148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.446148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.587508 (E_RNA) where: Base-Base interactions energy: -101.649 where: short stacking energy: -51.014 Base-Backbone interact. energy: -2.291 local terms energy: -70.647445 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -3.589 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: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -278.110625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.110625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.110625 (E_RNA) where: Base-Base interactions energy: -167.042 where: short stacking energy: -102.404 Base-Backbone interact. energy: -0.255 local terms energy: -110.813754 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -255.597908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.597908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.597908 (E_RNA) where: Base-Base interactions energy: -150.502 where: short stacking energy: -89.484 Base-Backbone interact. energy: -0.002 local terms energy: -105.093711 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -25.593 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: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -251.445331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.445331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.445331 (E_RNA) where: Base-Base interactions energy: -153.393 where: short stacking energy: -84.276 Base-Backbone interact. energy: -0.375 local terms energy: -97.676921 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -23.693 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: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -245.641390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.641390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.652194 (E_RNA) where: Base-Base interactions energy: -151.967 where: short stacking energy: -85.776 Base-Backbone interact. energy: 0.084 local terms energy: -93.768515 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -28.086 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: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -227.790899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.790899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.790899 (E_RNA) where: Base-Base interactions energy: -144.050 where: short stacking energy: -69.182 Base-Backbone interact. energy: -0.155 local terms energy: -83.585736 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -10.520 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: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -210.332684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.332684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.580680 (E_RNA) where: Base-Base interactions energy: -131.700 where: short stacking energy: -68.951 Base-Backbone interact. energy: -0.316 local terms energy: -80.564695 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -15.326 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -197.500080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.500080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.548359 (E_RNA) where: Base-Base interactions energy: -114.000 where: short stacking energy: -54.717 Base-Backbone interact. energy: -0.823 local terms energy: -82.724913 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -12.828 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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -189.136496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.136496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.169639 (E_RNA) where: Base-Base interactions energy: -111.997 where: short stacking energy: -54.748 Base-Backbone interact. energy: 0.227 local terms energy: -77.399757 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -12.322 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -13.230 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: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -190.799831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.799831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.861279 (E_RNA) where: Base-Base interactions energy: -125.546 where: short stacking energy: -56.883 Base-Backbone interact. energy: -0.284 local terms energy: -65.031804 where: bonds (distance) C4'-P energy: -7.894 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -9.778 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -13.416 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: 250 Temperature: 1.350000 Total energy: -181.948406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.948406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.105794 (E_RNA) where: Base-Base interactions energy: -114.542 where: short stacking energy: -58.164 Base-Backbone interact. energy: -0.026 local terms energy: -67.537656 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -10.975 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: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -275.868191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.868191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.931927 (E_RNA) where: Base-Base interactions energy: -168.913 where: short stacking energy: -98.600 Base-Backbone interact. energy: -0.012 local terms energy: -107.007088 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -26.013 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: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -258.721111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.721111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.871714 (E_RNA) where: Base-Base interactions energy: -160.338 where: short stacking energy: -85.310 Base-Backbone interact. energy: -0.298 local terms energy: -98.235786 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -24.429 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: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -259.910699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.910699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.938177 (E_RNA) where: Base-Base interactions energy: -158.011 where: short stacking energy: -94.961 Base-Backbone interact. energy: -0.109 local terms energy: -101.817691 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -24.894 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: 251 Temperature: 1.050000 Total energy: -243.735894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.735894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.049663 (E_RNA) where: Base-Base interactions energy: -142.473 where: short stacking energy: -86.340 Base-Backbone interact. energy: -0.081 local terms energy: -101.495837 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -232.934291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.934291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.968877 (E_RNA) where: Base-Base interactions energy: -147.146 where: short stacking energy: -83.957 Base-Backbone interact. energy: -0.188 local terms energy: -85.634930 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -215.982349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.982349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.151088 (E_RNA) where: Base-Base interactions energy: -131.519 where: short stacking energy: -61.400 Base-Backbone interact. energy: -0.547 local terms energy: -84.085413 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -212.656569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.656569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.165720 (E_RNA) where: Base-Base interactions energy: -131.167 where: short stacking energy: -72.628 Base-Backbone interact. energy: -0.080 local terms energy: -81.918573 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -199.851831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.851831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.899333 (E_RNA) where: Base-Base interactions energy: -120.359 where: short stacking energy: -62.585 Base-Backbone interact. energy: -0.290 local terms energy: -79.249828 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -13.949 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -201.280862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.280862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.280862 (E_RNA) where: Base-Base interactions energy: -120.154 where: short stacking energy: -63.393 Base-Backbone interact. energy: 0.454 local terms energy: -81.580648 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -8.702 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: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -178.562583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.562583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.967306 (E_RNA) where: Base-Base interactions energy: -106.750 where: short stacking energy: -45.262 Base-Backbone interact. energy: -0.370 local terms energy: -71.847917 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -13.102 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -283.010633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.010633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.058810 (E_RNA) where: Base-Base interactions energy: -166.825 where: short stacking energy: -94.158 Base-Backbone interact. energy: -0.198 local terms energy: -116.034892 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -33.063 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: 252 Temperature: 0.950000 Total energy: -268.757702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.757702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.757702 (E_RNA) where: Base-Base interactions energy: -160.931 where: short stacking energy: -88.286 Base-Backbone interact. energy: -1.365 local terms energy: -106.462474 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -25.128 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -243.488697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.488697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.240531 (E_RNA) where: Base-Base interactions energy: -154.135 where: short stacking energy: -74.742 Base-Backbone interact. energy: -0.532 local terms energy: -89.574124 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -247.594653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.594653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.673839 (E_RNA) where: Base-Base interactions energy: -151.927 where: short stacking energy: -86.527 Base-Backbone interact. energy: -0.212 local terms energy: -95.534707 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -26.481 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: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -233.096460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.096460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.177274 (E_RNA) where: Base-Base interactions energy: -140.753 where: short stacking energy: -66.799 Base-Backbone interact. energy: -1.021 local terms energy: -91.403522 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -17.499 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -228.594096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.594096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.656497 (E_RNA) where: Base-Base interactions energy: -144.200 where: short stacking energy: -75.756 Base-Backbone interact. energy: -0.008 local terms energy: -84.447891 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -2.150 tors. eta vs tors. theta energy: -19.891 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: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -229.308831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.308831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.325174 (E_RNA) where: Base-Base interactions energy: -142.426 where: short stacking energy: -75.729 Base-Backbone interact. energy: -0.053 local terms energy: -86.846443 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -212.491693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.491693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.544224 (E_RNA) where: Base-Base interactions energy: -125.356 where: short stacking energy: -64.598 Base-Backbone interact. energy: -0.290 local terms energy: -86.898750 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -16.538 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: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -209.483098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.483098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.536612 (E_RNA) where: Base-Base interactions energy: -122.536 where: short stacking energy: -53.752 Base-Backbone interact. energy: -0.308 local terms energy: -86.691893 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -13.003 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: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -190.583239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.583239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.603950 (E_RNA) where: Base-Base interactions energy: -109.303 where: short stacking energy: -52.172 Base-Backbone interact. energy: -0.160 local terms energy: -81.140774 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -8.683 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: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -270.150880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.150880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.187247 (E_RNA) where: Base-Base interactions energy: -163.204 where: short stacking energy: -85.777 Base-Backbone interact. energy: -0.038 local terms energy: -106.945370 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -23.762 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: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -261.421140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.421140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.436761 (E_RNA) where: Base-Base interactions energy: -160.212 where: short stacking energy: -97.095 Base-Backbone interact. energy: -0.031 local terms energy: -101.194381 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -244.032386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.032386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.061172 (E_RNA) where: Base-Base interactions energy: -153.509 where: short stacking energy: -82.501 Base-Backbone interact. energy: -0.470 local terms energy: -90.082349 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -19.466 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: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -227.224906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.224906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.226161 (E_RNA) where: Base-Base interactions energy: -133.573 where: short stacking energy: -75.201 Base-Backbone interact. energy: -0.002 local terms energy: -93.650612 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -22.589 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: 253 Temperature: 1.100000 Total energy: -212.768824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.768824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.957118 (E_RNA) where: Base-Base interactions energy: -126.870 where: short stacking energy: -72.110 Base-Backbone interact. energy: -0.370 local terms energy: -88.716542 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -217.305407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.305407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.340684 (E_RNA) where: Base-Base interactions energy: -132.627 where: short stacking energy: -73.381 Base-Backbone interact. energy: -0.051 local terms energy: -84.662808 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -12.484 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: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -194.709187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.709187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.401873 (E_RNA) where: Base-Base interactions energy: -113.757 where: short stacking energy: -60.041 Base-Backbone interact. energy: -0.274 local terms energy: -82.371470 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -13.525 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -202.566647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.566647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.628301 (E_RNA) where: Base-Base interactions energy: -123.976 where: short stacking energy: -67.461 Base-Backbone interact. energy: 2.571 local terms energy: -81.223258 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -9.180 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: 253 Temperature: 1.300000 Total energy: -196.248064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.248064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.269113 (E_RNA) where: Base-Base interactions energy: -109.958 where: short stacking energy: -52.990 Base-Backbone interact. energy: 0.619 local terms energy: -86.930286 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -16.478 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: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -175.708524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.708524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.810668 (E_RNA) where: Base-Base interactions energy: -108.702 where: short stacking energy: -47.186 Base-Backbone interact. energy: -0.649 local terms energy: -66.459337 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -2.665 tors. eta vs tors. theta energy: -9.322 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: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -289.781286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.781286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.802866 (E_RNA) where: Base-Base interactions energy: -176.934 where: short stacking energy: -104.274 Base-Backbone interact. energy: -0.004 local terms energy: -112.864468 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -32.394 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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -264.808717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.808717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.306643 (E_RNA) where: Base-Base interactions energy: -166.137 where: short stacking energy: -92.853 Base-Backbone interact. energy: -0.206 local terms energy: -98.964172 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -278.434656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.434656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.447555 (E_RNA) where: Base-Base interactions energy: -171.250 where: short stacking energy: -94.729 Base-Backbone interact. energy: 0.803 local terms energy: -108.000402 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -253.878103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.878103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.004112 (E_RNA) where: Base-Base interactions energy: -156.335 where: short stacking energy: -91.634 Base-Backbone interact. energy: 1.024 local terms energy: -98.693175 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -238.275355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.275355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.385569 (E_RNA) where: Base-Base interactions energy: -145.694 where: short stacking energy: -83.844 Base-Backbone interact. energy: -0.223 local terms energy: -92.469483 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -26.695 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -219.104939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.104939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.347449 (E_RNA) where: Base-Base interactions energy: -124.231 where: short stacking energy: -69.737 Base-Backbone interact. energy: -0.067 local terms energy: -98.049906 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -218.281802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.281802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.281802 (E_RNA) where: Base-Base interactions energy: -133.285 where: short stacking energy: -73.497 Base-Backbone interact. energy: -0.133 local terms energy: -84.863921 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -14.879 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: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -178.451053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.451053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.394844 (E_RNA) where: Base-Base interactions energy: -119.054 where: short stacking energy: -60.172 Base-Backbone interact. energy: -0.307 local terms energy: -62.033640 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -197.847428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.847428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.684542 (E_RNA) where: Base-Base interactions energy: -114.008 where: short stacking energy: -54.672 Base-Backbone interact. energy: -0.146 local terms energy: -84.530755 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -182.768302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.768302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.855887 (E_RNA) where: Base-Base interactions energy: -103.791 where: short stacking energy: -50.476 Base-Backbone interact. energy: -0.429 local terms energy: -78.636340 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -11.445 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -282.317192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.317192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.317192 (E_RNA) where: Base-Base interactions energy: -167.262 where: short stacking energy: -97.917 Base-Backbone interact. energy: -0.105 local terms energy: -114.950291 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -26.796 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: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -243.640531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.640531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.860233 (E_RNA) where: Base-Base interactions energy: -143.840 where: short stacking energy: -77.324 Base-Backbone interact. energy: -0.228 local terms energy: -99.791469 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -237.390856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.390856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.390856 (E_RNA) where: Base-Base interactions energy: -145.225 where: short stacking energy: -70.786 Base-Backbone interact. energy: -0.693 local terms energy: -91.472903 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -14.271 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: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -233.221897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.221897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.221897 (E_RNA) where: Base-Base interactions energy: -146.675 where: short stacking energy: -70.673 Base-Backbone interact. energy: -0.398 local terms energy: -86.148519 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -15.623 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: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -222.985755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.985755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.004721 (E_RNA) where: Base-Base interactions energy: -132.436 where: short stacking energy: -73.664 Base-Backbone interact. energy: -0.099 local terms energy: -90.470272 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -211.104333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.104333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.353990 (E_RNA) where: Base-Base interactions energy: -122.771 where: short stacking energy: -63.921 Base-Backbone interact. energy: -0.229 local terms energy: -88.354031 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -209.747576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.747576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.702745 (E_RNA) where: Base-Base interactions energy: -126.816 where: short stacking energy: -65.972 Base-Backbone interact. energy: -0.180 local terms energy: -86.706128 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -205.705455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.705455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.916059 (E_RNA) where: Base-Base interactions energy: -128.155 where: short stacking energy: -69.341 Base-Backbone interact. energy: 0.639 local terms energy: -78.399740 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -14.312 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: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -196.720736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.720736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.724861 (E_RNA) where: Base-Base interactions energy: -117.003 where: short stacking energy: -52.382 Base-Backbone interact. energy: 2.657 local terms energy: -82.379052 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -9.577 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: 255 Temperature: 1.350000 Total energy: -174.982045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.982045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.206175 (E_RNA) where: Base-Base interactions energy: -101.053 where: short stacking energy: -55.166 Base-Backbone interact. energy: -0.262 local terms energy: -73.891644 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -15.408 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: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -298.467523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.467523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.480707 (E_RNA) where: Base-Base interactions energy: -185.216 where: short stacking energy: -102.990 Base-Backbone interact. energy: -0.729 local terms energy: -112.535743 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -33.032 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: 256 Temperature: 0.950000 Total energy: -267.379950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.379950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.392999 (E_RNA) where: Base-Base interactions energy: -162.138 where: short stacking energy: -91.966 Base-Backbone interact. energy: -0.079 local terms energy: -105.175927 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -235.016577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.016577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.016577 (E_RNA) where: Base-Base interactions energy: -146.222 where: short stacking energy: -82.648 Base-Backbone interact. energy: -0.151 local terms energy: -88.643484 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -20.339 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: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -229.860990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.860990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.860990 (E_RNA) where: Base-Base interactions energy: -126.703 where: short stacking energy: -76.059 Base-Backbone interact. energy: -0.020 local terms energy: -103.137856 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -228.966326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.966326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.994042 (E_RNA) where: Base-Base interactions energy: -135.433 where: short stacking energy: -69.906 Base-Backbone interact. energy: -0.406 local terms energy: -93.155682 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -15.648 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: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -212.434096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.434096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.434096 (E_RNA) where: Base-Base interactions energy: -130.978 where: short stacking energy: -74.715 Base-Backbone interact. energy: -0.089 local terms energy: -81.366976 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -19.003 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: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -204.711371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.711371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.835815 (E_RNA) where: Base-Base interactions energy: -116.843 where: short stacking energy: -61.318 Base-Backbone interact. energy: -0.707 local terms energy: -87.285553 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -193.430407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.430407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.751234 (E_RNA) where: Base-Base interactions energy: -123.639 where: short stacking energy: -68.004 Base-Backbone interact. energy: -0.565 local terms energy: -74.547323 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -201.280283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.280283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.474116 (E_RNA) where: Base-Base interactions energy: -122.222 where: short stacking energy: -65.903 Base-Backbone interact. energy: 0.035 local terms energy: -79.286824 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -18.380 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: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -181.239321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.239321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.487647 (E_RNA) where: Base-Base interactions energy: -109.256 where: short stacking energy: -57.079 Base-Backbone interact. energy: 4.359 local terms energy: -79.591110 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -16.521 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -290.210652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.210652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.210652 (E_RNA) where: Base-Base interactions energy: -182.475 where: short stacking energy: -100.797 Base-Backbone interact. energy: -0.101 local terms energy: -107.635365 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -262.010121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.010121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.145692 (E_RNA) where: Base-Base interactions energy: -154.944 where: short stacking energy: -92.091 Base-Backbone interact. energy: -0.121 local terms energy: -107.080574 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -238.456994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.456994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.117627 (E_RNA) where: Base-Base interactions energy: -143.315 where: short stacking energy: -85.658 Base-Backbone interact. energy: 1.851 local terms energy: -99.653463 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -237.902502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.902502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.992312 (E_RNA) where: Base-Base interactions energy: -137.046 where: short stacking energy: -86.457 Base-Backbone interact. energy: -0.013 local terms energy: -100.933687 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -228.108317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.108317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.178412 (E_RNA) where: Base-Base interactions energy: -142.778 where: short stacking energy: -65.782 Base-Backbone interact. energy: 0.559 local terms energy: -85.959732 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -17.508 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: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -224.996310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.996310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.018300 (E_RNA) where: Base-Base interactions energy: -128.886 where: short stacking energy: -77.480 Base-Backbone interact. energy: 0.274 local terms energy: -96.406233 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -19.268 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: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -216.215714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.215714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.525366 (E_RNA) where: Base-Base interactions energy: -126.609 where: short stacking energy: -58.255 Base-Backbone interact. energy: -0.197 local terms energy: -89.719445 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -185.787076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.787076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.255546 (E_RNA) where: Base-Base interactions energy: -107.911 where: short stacking energy: -53.194 Base-Backbone interact. energy: -0.183 local terms energy: -78.161600 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -10.270 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -198.531092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.531092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.629955 (E_RNA) where: Base-Base interactions energy: -120.188 where: short stacking energy: -61.609 Base-Backbone interact. energy: -0.272 local terms energy: -79.170060 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -9.367 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 1.099 (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: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -170.683066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.683066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.750103 (E_RNA) where: Base-Base interactions energy: -96.874 where: short stacking energy: -53.553 Base-Backbone interact. energy: -0.317 local terms energy: -75.558825 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -9.837 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -11.227 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -282.522090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.522090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.534685 (E_RNA) where: Base-Base interactions energy: -168.550 where: short stacking energy: -91.698 Base-Backbone interact. energy: -0.468 local terms energy: -113.516162 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -31.665 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: 258 Temperature: 0.950000 Total energy: -273.514420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.514420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.528697 (E_RNA) where: Base-Base interactions energy: -168.840 where: short stacking energy: -89.286 Base-Backbone interact. energy: -0.052 local terms energy: -104.636669 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -29.061 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: 258 Temperature: 1.000000 Total energy: -251.659974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.659974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.721757 (E_RNA) where: Base-Base interactions energy: -150.255 where: short stacking energy: -86.264 Base-Backbone interact. energy: -0.006 local terms energy: -101.460250 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -241.313976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.313976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.788186 (E_RNA) where: Base-Base interactions energy: -151.192 where: short stacking energy: -96.164 Base-Backbone interact. energy: -0.220 local terms energy: -93.376190 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -230.377191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.377191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.443273 (E_RNA) where: Base-Base interactions energy: -154.328 where: short stacking energy: -90.816 Base-Backbone interact. energy: -0.035 local terms energy: -76.079888 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -10.194 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -19.632 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: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -232.476883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.476883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.669877 (E_RNA) where: Base-Base interactions energy: -152.234 where: short stacking energy: -67.839 Base-Backbone interact. energy: -0.331 local terms energy: -80.104253 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -209.306499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.306499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.312457 (E_RNA) where: Base-Base interactions energy: -124.562 where: short stacking energy: -66.416 Base-Backbone interact. energy: -0.518 local terms energy: -84.232785 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -10.883 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -14.638 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -201.154355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.154355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.263478 (E_RNA) where: Base-Base interactions energy: -127.318 where: short stacking energy: -62.484 Base-Backbone interact. energy: -0.834 local terms energy: -73.110536 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -9.527 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -167.325382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.325382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.100178 (E_RNA) where: Base-Base interactions energy: -97.732 where: short stacking energy: -47.134 Base-Backbone interact. energy: -0.578 local terms energy: -69.789321 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -161.263896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.263896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.016669 (E_RNA) where: Base-Base interactions energy: -94.496 where: short stacking energy: -42.652 Base-Backbone interact. energy: -0.591 local terms energy: -67.929633 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -5.033 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -288.267432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.267432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.282130 (E_RNA) where: Base-Base interactions energy: -176.351 where: short stacking energy: -97.240 Base-Backbone interact. energy: -0.082 local terms energy: -111.849091 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -32.251 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: 259 Temperature: 0.950000 Total energy: -263.985453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.985453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.998096 (E_RNA) where: Base-Base interactions energy: -158.893 where: short stacking energy: -90.723 Base-Backbone interact. energy: -0.213 local terms energy: -104.892005 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -23.756 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: 259 Temperature: 1.000000 Total energy: -264.134649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.134649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.134649 (E_RNA) where: Base-Base interactions energy: -156.915 where: short stacking energy: -94.418 Base-Backbone interact. energy: -0.214 local terms energy: -107.005571 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -23.853 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: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -239.274627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.274627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.340090 (E_RNA) where: Base-Base interactions energy: -148.928 where: short stacking energy: -82.438 Base-Backbone interact. energy: -0.046 local terms energy: -90.365352 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -24.367 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: 259 Temperature: 1.100000 Total energy: -202.806118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.806118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.259908 (E_RNA) where: Base-Base interactions energy: -125.574 where: short stacking energy: -64.805 Base-Backbone interact. energy: -0.127 local terms energy: -79.558383 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -189.845269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.845269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.890164 (E_RNA) where: Base-Base interactions energy: -124.325 where: short stacking energy: -60.002 Base-Backbone interact. energy: -0.614 local terms energy: -64.951049 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -4.868 tors. eta vs tors. theta energy: -9.758 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -210.964150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.964150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.012443 (E_RNA) where: Base-Base interactions energy: -128.886 where: short stacking energy: -68.173 Base-Backbone interact. energy: 1.417 local terms energy: -83.543656 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -20.914 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: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -200.380046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.380046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.654938 (E_RNA) where: Base-Base interactions energy: -119.321 where: short stacking energy: -55.236 Base-Backbone interact. energy: -0.243 local terms energy: -81.091563 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -9.740 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: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -191.935583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.935583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.034635 (E_RNA) where: Base-Base interactions energy: -112.975 where: short stacking energy: -58.147 Base-Backbone interact. energy: -0.140 local terms energy: -78.919974 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -10.844 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: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -118.016600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.016600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.649259 (E_RNA) where: Base-Base interactions energy: -65.383 where: short stacking energy: -23.581 Base-Backbone interact. energy: -0.273 local terms energy: -54.993496 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: 3.228 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -267.247910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.247910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.281139 (E_RNA) where: Base-Base interactions energy: -163.477 where: short stacking energy: -93.999 Base-Backbone interact. energy: -0.003 local terms energy: -103.800360 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -26.010 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: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -281.223872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.223872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.256369 (E_RNA) where: Base-Base interactions energy: -170.471 where: short stacking energy: -99.428 Base-Backbone interact. energy: -0.124 local terms energy: -110.661312 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -237.480209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.480209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.488877 (E_RNA) where: Base-Base interactions energy: -143.614 where: short stacking energy: -71.164 Base-Backbone interact. energy: -0.463 local terms energy: -93.411482 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -21.821 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: 260 Temperature: 1.050000 Total energy: -236.645341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.645341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.017902 (E_RNA) where: Base-Base interactions energy: -142.016 where: short stacking energy: -83.395 Base-Backbone interact. energy: -0.131 local terms energy: -94.871080 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -22.087 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: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -211.903738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.903738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.447634 (E_RNA) where: Base-Base interactions energy: -120.775 where: short stacking energy: -73.449 Base-Backbone interact. energy: -0.681 local terms energy: -92.991411 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -190.728936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.728936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.886876 (E_RNA) where: Base-Base interactions energy: -114.099 where: short stacking energy: -62.760 Base-Backbone interact. energy: -0.320 local terms energy: -76.468262 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -14.993 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: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -208.090233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.090233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.128647 (E_RNA) where: Base-Base interactions energy: -130.350 where: short stacking energy: -67.372 Base-Backbone interact. energy: 1.043 local terms energy: -78.822583 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -12.604 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: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -196.927151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.927151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.014373 (E_RNA) where: Base-Base interactions energy: -117.475 where: short stacking energy: -63.218 Base-Backbone interact. energy: -0.006 local terms energy: -79.533542 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -192.770913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.770913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.783301 (E_RNA) where: Base-Base interactions energy: -106.057 where: short stacking energy: -52.473 Base-Backbone interact. energy: 0.404 local terms energy: -87.130582 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -12.366 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: 260 Temperature: 1.350000 Total energy: -161.280025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.280025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.484081 (E_RNA) where: Base-Base interactions energy: -88.509 where: short stacking energy: -41.985 Base-Backbone interact. energy: -0.484 local terms energy: -72.491644 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -248.555477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.555477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.555477 (E_RNA) where: Base-Base interactions energy: -146.115 where: short stacking energy: -83.224 Base-Backbone interact. energy: -0.706 local terms energy: -101.734139 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -22.070 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: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -258.028301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.028301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.080399 (E_RNA) where: Base-Base interactions energy: -160.342 where: short stacking energy: -88.880 Base-Backbone interact. energy: -0.127 local terms energy: -97.611809 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -21.808 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: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -262.053385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.053385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.136470 (E_RNA) where: Base-Base interactions energy: -157.638 where: short stacking energy: -81.707 Base-Backbone interact. energy: 0.555 local terms energy: -105.053466 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -30.076 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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -239.987753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.987753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.183075 (E_RNA) where: Base-Base interactions energy: -138.352 where: short stacking energy: -78.183 Base-Backbone interact. energy: -0.113 local terms energy: -101.717739 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -205.674871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.674871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.000352 (E_RNA) where: Base-Base interactions energy: -120.702 where: short stacking energy: -68.907 Base-Backbone interact. energy: 0.150 local terms energy: -87.447628 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -229.553943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.553943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.683863 (E_RNA) where: Base-Base interactions energy: -135.415 where: short stacking energy: -69.966 Base-Backbone interact. energy: -0.520 local terms energy: -93.749218 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -192.300490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.300490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.300490 (E_RNA) where: Base-Base interactions energy: -110.125 where: short stacking energy: -48.912 Base-Backbone interact. energy: -0.054 local terms energy: -82.121267 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -16.894 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: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -172.624335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.624335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.650808 (E_RNA) where: Base-Base interactions energy: -112.329 where: short stacking energy: -57.664 Base-Backbone interact. energy: -0.106 local terms energy: -62.215396 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -175.473688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.473688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.660585 (E_RNA) where: Base-Base interactions energy: -105.461 where: short stacking energy: -49.519 Base-Backbone interact. energy: -0.200 local terms energy: -69.999159 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -4.089 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: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -164.814189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.814189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.651694 (E_RNA) where: Base-Base interactions energy: -99.051 where: short stacking energy: -50.206 Base-Backbone interact. energy: -0.921 local terms energy: -68.680542 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -252.017622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.017622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.035301 (E_RNA) where: Base-Base interactions energy: -148.070 where: short stacking energy: -91.270 Base-Backbone interact. energy: -0.061 local terms energy: -103.904014 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -281.231540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.231540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.231540 (E_RNA) where: Base-Base interactions energy: -178.309 where: short stacking energy: -102.177 Base-Backbone interact. energy: -0.036 local terms energy: -102.887061 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -261.517305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.517305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.605840 (E_RNA) where: Base-Base interactions energy: -159.750 where: short stacking energy: -87.564 Base-Backbone interact. energy: -0.498 local terms energy: -101.357878 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -250.954125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.954125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.078449 (E_RNA) where: Base-Base interactions energy: -153.042 where: short stacking energy: -82.427 Base-Backbone interact. energy: -0.023 local terms energy: -98.013565 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -246.642717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.642717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.661348 (E_RNA) where: Base-Base interactions energy: -155.384 where: short stacking energy: -88.722 Base-Backbone interact. energy: -0.045 local terms energy: -91.232775 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -29.346 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: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -212.536579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.536579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.894400 (E_RNA) where: Base-Base interactions energy: -126.959 where: short stacking energy: -69.430 Base-Backbone interact. energy: -0.280 local terms energy: -88.655991 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -201.249456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.249456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.284067 (E_RNA) where: Base-Base interactions energy: -117.069 where: short stacking energy: -57.201 Base-Backbone interact. energy: -0.090 local terms energy: -84.125025 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -19.006 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: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -186.296014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.296014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.623423 (E_RNA) where: Base-Base interactions energy: -115.452 where: short stacking energy: -57.547 Base-Backbone interact. energy: -0.375 local terms energy: -72.796177 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -10.319 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -188.114529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.114529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.515270 (E_RNA) where: Base-Base interactions energy: -112.739 where: short stacking energy: -62.608 Base-Backbone interact. energy: -0.084 local terms energy: -78.691824 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -148.559483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.559483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.643987 (E_RNA) where: Base-Base interactions energy: -94.780 where: short stacking energy: -45.301 Base-Backbone interact. energy: -0.461 local terms energy: -53.402259 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -7.475 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -10.193 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: 263 Temperature: 0.900000 Total energy: -269.587654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.587654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.587654 (E_RNA) where: Base-Base interactions energy: -166.624 where: short stacking energy: -83.977 Base-Backbone interact. energy: -0.138 local terms energy: -102.825565 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -18.007 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: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -257.613818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.613818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.715518 (E_RNA) where: Base-Base interactions energy: -156.438 where: short stacking energy: -88.783 Base-Backbone interact. energy: -0.349 local terms energy: -100.928818 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -260.010536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.010536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.031076 (E_RNA) where: Base-Base interactions energy: -159.132 where: short stacking energy: -79.398 Base-Backbone interact. energy: 0.577 local terms energy: -101.476128 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -21.047 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -237.084514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.084514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.117509 (E_RNA) where: Base-Base interactions energy: -144.822 where: short stacking energy: -90.071 Base-Backbone interact. energy: -0.031 local terms energy: -92.264807 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -24.065 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: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -226.166652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.166652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.308360 (E_RNA) where: Base-Base interactions energy: -127.105 where: short stacking energy: -68.300 Base-Backbone interact. energy: -0.029 local terms energy: -99.173853 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -21.865 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: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -205.712002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.712002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.842570 (E_RNA) where: Base-Base interactions energy: -125.900 where: short stacking energy: -59.460 Base-Backbone interact. energy: 1.353 local terms energy: -81.296041 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -200.931386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.931386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.163863 (E_RNA) where: Base-Base interactions energy: -111.025 where: short stacking energy: -60.221 Base-Backbone interact. energy: -1.389 local terms energy: -90.749687 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -181.494443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.494443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.302506 (E_RNA) where: Base-Base interactions energy: -102.700 where: short stacking energy: -49.669 Base-Backbone interact. energy: -0.533 local terms energy: -81.069725 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -7.289 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -181.870436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.870436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.064212 (E_RNA) where: Base-Base interactions energy: -101.428 where: short stacking energy: -49.491 Base-Backbone interact. energy: -1.191 local terms energy: -80.444948 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -9.918 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -142.504584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.504584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.858307 (E_RNA) where: Base-Base interactions energy: -82.220 where: short stacking energy: -43.709 Base-Backbone interact. energy: 0.446 local terms energy: -61.084366 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -6.649 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: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -268.126409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.126409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.265508 (E_RNA) where: Base-Base interactions energy: -163.692 where: short stacking energy: -86.820 Base-Backbone interact. energy: 0.113 local terms energy: -104.686351 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -270.698979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.698979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.718423 (E_RNA) where: Base-Base interactions energy: -164.129 where: short stacking energy: -97.647 Base-Backbone interact. energy: -0.511 local terms energy: -106.077860 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -32.754 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: 264 Temperature: 1.000000 Total energy: -264.948924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.948924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.965195 (E_RNA) where: Base-Base interactions energy: -166.773 where: short stacking energy: -93.544 Base-Backbone interact. energy: -0.641 local terms energy: -97.551974 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -28.146 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: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -248.558856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.558856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.795860 (E_RNA) where: Base-Base interactions energy: -152.850 where: short stacking energy: -79.211 Base-Backbone interact. energy: 1.729 local terms energy: -97.674813 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -224.573538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.573538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.618962 (E_RNA) where: Base-Base interactions energy: -125.616 where: short stacking energy: -72.710 Base-Backbone interact. energy: -0.091 local terms energy: -98.911543 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -221.130710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.130710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.175768 (E_RNA) where: Base-Base interactions energy: -127.340 where: short stacking energy: -67.244 Base-Backbone interact. energy: -0.328 local terms energy: -93.507855 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -190.250141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.250141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.490864 (E_RNA) where: Base-Base interactions energy: -116.123 where: short stacking energy: -57.834 Base-Backbone interact. energy: -0.083 local terms energy: -78.284077 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -195.234792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.234792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.675422 (E_RNA) where: Base-Base interactions energy: -118.315 where: short stacking energy: -56.436 Base-Backbone interact. energy: -0.546 local terms energy: -79.814018 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -191.170659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.170659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.805251 (E_RNA) where: Base-Base interactions energy: -110.490 where: short stacking energy: -56.806 Base-Backbone interact. energy: -0.047 local terms energy: -83.268284 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -146.043001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.043001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.559603 (E_RNA) where: Base-Base interactions energy: -74.587 where: short stacking energy: -35.284 Base-Backbone interact. energy: -0.274 local terms energy: -73.698477 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -7.947 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -276.458725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.458725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.458725 (E_RNA) where: Base-Base interactions energy: -177.672 where: short stacking energy: -99.161 Base-Backbone interact. energy: -0.377 local terms energy: -98.409383 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -29.037 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: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -269.870993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.870993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.870993 (E_RNA) where: Base-Base interactions energy: -167.908 where: short stacking energy: -94.081 Base-Backbone interact. energy: -0.048 local terms energy: -101.914225 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -27.343 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: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -244.540138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.540138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.562057 (E_RNA) where: Base-Base interactions energy: -150.668 where: short stacking energy: -86.098 Base-Backbone interact. energy: -0.140 local terms energy: -93.753978 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -20.482 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: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -236.560538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.560538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.604304 (E_RNA) where: Base-Base interactions energy: -143.465 where: short stacking energy: -80.640 Base-Backbone interact. energy: -0.251 local terms energy: -92.887968 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -19.337 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: 265 Temperature: 1.100000 Total energy: -231.740868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.740868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.770578 (E_RNA) where: Base-Base interactions energy: -141.142 where: short stacking energy: -78.729 Base-Backbone interact. energy: -0.327 local terms energy: -90.302205 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -216.866184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.866184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.438953 (E_RNA) where: Base-Base interactions energy: -124.458 where: short stacking energy: -65.498 Base-Backbone interact. energy: -0.233 local terms energy: -93.748341 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -213.304752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.304752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.304752 (E_RNA) where: Base-Base interactions energy: -132.090 where: short stacking energy: -71.609 Base-Backbone interact. energy: -0.509 local terms energy: -80.705662 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -15.500 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: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -202.401795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.401795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.324750 (E_RNA) where: Base-Base interactions energy: -131.272 where: short stacking energy: -61.244 Base-Backbone interact. energy: -0.328 local terms energy: -72.725528 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -189.930127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.930127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.170664 (E_RNA) where: Base-Base interactions energy: -115.091 where: short stacking energy: -66.807 Base-Backbone interact. energy: -0.495 local terms energy: -76.584962 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -11.998 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -183.723554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.723554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.824825 (E_RNA) where: Base-Base interactions energy: -114.269 where: short stacking energy: -53.323 Base-Backbone interact. energy: -0.246 local terms energy: -69.309583 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -10.571 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: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -276.488550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.488550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.500249 (E_RNA) where: Base-Base interactions energy: -167.218 where: short stacking energy: -99.008 Base-Backbone interact. energy: -0.078 local terms energy: -109.204275 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -25.105 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: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -274.988137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.988137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.990546 (E_RNA) where: Base-Base interactions energy: -170.090 where: short stacking energy: -90.714 Base-Backbone interact. energy: -0.082 local terms energy: -104.819057 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -28.594 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: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -248.757624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.757624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.029310 (E_RNA) where: Base-Base interactions energy: -152.995 where: short stacking energy: -84.463 Base-Backbone interact. energy: -0.192 local terms energy: -95.841845 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -243.184181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.184181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.335621 (E_RNA) where: Base-Base interactions energy: -145.606 where: short stacking energy: -79.806 Base-Backbone interact. energy: -0.206 local terms energy: -97.523450 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -23.681 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: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -214.890065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.890065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.883049 (E_RNA) where: Base-Base interactions energy: -130.393 where: short stacking energy: -69.962 Base-Backbone interact. energy: -0.925 local terms energy: -86.565005 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -225.574074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.574074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.753526 (E_RNA) where: Base-Base interactions energy: -135.946 where: short stacking energy: -73.473 Base-Backbone interact. energy: -0.202 local terms energy: -89.605751 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -21.733 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: 266 Temperature: 1.200000 Total energy: -183.898427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.898427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.223063 (E_RNA) where: Base-Base interactions energy: -106.465 where: short stacking energy: -49.574 Base-Backbone interact. energy: -0.119 local terms energy: -79.638876 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -211.886254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.886254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.974994 (E_RNA) where: Base-Base interactions energy: -121.604 where: short stacking energy: -63.918 Base-Backbone interact. energy: 0.104 local terms energy: -90.474224 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -214.012717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.012717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.159757 (E_RNA) where: Base-Base interactions energy: -126.250 where: short stacking energy: -71.909 Base-Backbone interact. energy: 3.244 local terms energy: -91.154144 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -185.716745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.716745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.768565 (E_RNA) where: Base-Base interactions energy: -102.558 where: short stacking energy: -49.577 Base-Backbone interact. energy: -0.106 local terms energy: -83.103889 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -11.827 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -296.517324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.517324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.517324 (E_RNA) where: Base-Base interactions energy: -176.364 where: short stacking energy: -103.482 Base-Backbone interact. energy: -0.018 local terms energy: -120.135659 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -31.009 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: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -255.612576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.612576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.826369 (E_RNA) where: Base-Base interactions energy: -154.347 where: short stacking energy: -86.339 Base-Backbone interact. energy: -0.837 local terms energy: -100.642677 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -263.309456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.309456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.309456 (E_RNA) where: Base-Base interactions energy: -167.634 where: short stacking energy: -95.111 Base-Backbone interact. energy: -0.023 local terms energy: -95.652806 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -9.113 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -28.999 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: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -253.980717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.980717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.980717 (E_RNA) where: Base-Base interactions energy: -160.336 where: short stacking energy: -88.327 Base-Backbone interact. energy: -0.037 local terms energy: -93.607247 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: -0.000 (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: 267 Temperature: 1.100000 Total energy: -206.314034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.314034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.487298 (E_RNA) where: Base-Base interactions energy: -120.095 where: short stacking energy: -64.741 Base-Backbone interact. energy: -0.279 local terms energy: -87.113371 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -201.526515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.526515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.322026 (E_RNA) where: Base-Base interactions energy: -119.454 where: short stacking energy: -57.930 Base-Backbone interact. energy: -0.786 local terms energy: -83.081769 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -9.400 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -211.453479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.453479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.492249 (E_RNA) where: Base-Base interactions energy: -125.142 where: short stacking energy: -67.636 Base-Backbone interact. energy: -0.763 local terms energy: -85.587426 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -20.934 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: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -193.369829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.369829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.495973 (E_RNA) where: Base-Base interactions energy: -116.816 where: short stacking energy: -60.375 Base-Backbone interact. energy: -0.314 local terms energy: -76.365924 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -11.160 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: 267 Temperature: 1.300000 Total energy: -199.730816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.730816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.927203 (E_RNA) where: Base-Base interactions energy: -124.285 where: short stacking energy: -72.884 Base-Backbone interact. energy: -0.133 local terms energy: -75.509250 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -2.564 tors. eta vs tors. theta energy: -15.018 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: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -180.255758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.255758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.504437 (E_RNA) where: Base-Base interactions energy: -119.874 where: short stacking energy: -55.026 Base-Backbone interact. energy: -0.155 local terms energy: -60.475510 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -9.561 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -11.300 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: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -288.479847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.479847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.649579 (E_RNA) where: Base-Base interactions energy: -171.299 where: short stacking energy: -102.880 Base-Backbone interact. energy: -0.113 local terms energy: -117.238294 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -255.963324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.963324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.121492 (E_RNA) where: Base-Base interactions energy: -160.642 where: short stacking energy: -85.187 Base-Backbone interact. energy: -0.018 local terms energy: -95.461182 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -252.258572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.258572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.312380 (E_RNA) where: Base-Base interactions energy: -154.088 where: short stacking energy: -78.482 Base-Backbone interact. energy: 0.446 local terms energy: -98.669953 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -20.269 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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -246.900894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.900894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.900894 (E_RNA) where: Base-Base interactions energy: -148.818 where: short stacking energy: -80.358 Base-Backbone interact. energy: -0.102 local terms energy: -97.980781 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -22.907 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: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -208.166377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.166377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.525840 (E_RNA) where: Base-Base interactions energy: -130.200 where: short stacking energy: -68.776 Base-Backbone interact. energy: -0.783 local terms energy: -79.542895 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -4.155 tors. eta vs tors. theta energy: -11.868 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -197.172358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.172358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.728974 (E_RNA) where: Base-Base interactions energy: -115.285 where: short stacking energy: -63.915 Base-Backbone interact. energy: -0.651 local terms energy: -83.792271 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -12.136 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -211.554604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.554604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.555454 (E_RNA) where: Base-Base interactions energy: -126.194 where: short stacking energy: -72.034 Base-Backbone interact. energy: -0.022 local terms energy: -85.339906 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -18.164 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: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -202.441912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.441912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.650818 (E_RNA) where: Base-Base interactions energy: -131.970 where: short stacking energy: -62.610 Base-Backbone interact. energy: -0.541 local terms energy: -70.140208 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -7.991 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -12.427 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -155.592001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.592001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.696658 (E_RNA) where: Base-Base interactions energy: -91.400 where: short stacking energy: -38.548 Base-Backbone interact. energy: -0.219 local terms energy: -64.077955 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -1.503 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: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -181.248510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.248510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.537820 (E_RNA) where: Base-Base interactions energy: -112.475 where: short stacking energy: -43.818 Base-Backbone interact. energy: -0.075 local terms energy: -68.988084 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -1.200 tors. eta vs tors. theta energy: -3.140 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -287.594689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.594689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.612109 (E_RNA) where: Base-Base interactions energy: -173.319 where: short stacking energy: -98.007 Base-Backbone interact. energy: -0.689 local terms energy: -113.604199 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -31.297 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: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -267.711098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.711098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.757199 (E_RNA) where: Base-Base interactions energy: -168.162 where: short stacking energy: -84.220 Base-Backbone interact. energy: 0.020 local terms energy: -99.614820 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -261.397510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.397510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.445525 (E_RNA) where: Base-Base interactions energy: -153.499 where: short stacking energy: -88.256 Base-Backbone interact. energy: -0.123 local terms energy: -107.824243 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -25.390 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: 269 Temperature: 1.050000 Total energy: -226.548761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.548761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.893947 (E_RNA) where: Base-Base interactions energy: -138.955 where: short stacking energy: -82.666 Base-Backbone interact. energy: -0.534 local terms energy: -90.405335 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -241.236180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.236180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.236180 (E_RNA) where: Base-Base interactions energy: -159.444 where: short stacking energy: -90.367 Base-Backbone interact. energy: -0.443 local terms energy: -81.349449 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -208.970161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.970161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.189816 (E_RNA) where: Base-Base interactions energy: -126.363 where: short stacking energy: -63.036 Base-Backbone interact. energy: -0.229 local terms energy: -85.597583 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -16.860 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -206.870646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.870646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.689579 (E_RNA) where: Base-Base interactions energy: -124.189 where: short stacking energy: -65.113 Base-Backbone interact. energy: 0.348 local terms energy: -85.849268 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -195.849278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.849278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.863022 (E_RNA) where: Base-Base interactions energy: -120.605 where: short stacking energy: -53.712 Base-Backbone interact. energy: -0.488 local terms energy: -74.769248 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -142.334525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.334525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.762392 (E_RNA) where: Base-Base interactions energy: -67.639 where: short stacking energy: -33.233 Base-Backbone interact. energy: -0.098 local terms energy: -76.025899 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: -8.858 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -182.447585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.447585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.592369 (E_RNA) where: Base-Base interactions energy: -105.535 where: short stacking energy: -51.577 Base-Backbone interact. energy: -0.013 local terms energy: -77.044553 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -275.377952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.377952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.401471 (E_RNA) where: Base-Base interactions energy: -174.166 where: short stacking energy: -91.414 Base-Backbone interact. energy: 0.366 local terms energy: -101.601667 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -25.086 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: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -278.680072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.680072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.724700 (E_RNA) where: Base-Base interactions energy: -168.507 where: short stacking energy: -96.831 Base-Backbone interact. energy: -0.006 local terms energy: -110.211681 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -28.585 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: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -255.239463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.239463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.556362 (E_RNA) where: Base-Base interactions energy: -147.242 where: short stacking energy: -95.027 Base-Backbone interact. energy: -0.000 local terms energy: -108.314229 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -213.384300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.384300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.442279 (E_RNA) where: Base-Base interactions energy: -130.680 where: short stacking energy: -68.975 Base-Backbone interact. energy: -0.025 local terms energy: -85.737260 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 3.058 (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: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -214.873494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.873494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.530448 (E_RNA) where: Base-Base interactions energy: -142.903 where: short stacking energy: -81.589 Base-Backbone interact. energy: -0.106 local terms energy: -74.521423 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -215.747764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.747764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.753664 (E_RNA) where: Base-Base interactions energy: -129.332 where: short stacking energy: -75.661 Base-Backbone interact. energy: -0.531 local terms energy: -85.891030 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -206.152668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.152668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.237823 (E_RNA) where: Base-Base interactions energy: -127.702 where: short stacking energy: -63.463 Base-Backbone interact. energy: -0.294 local terms energy: -78.241705 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -16.545 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: 270 Temperature: 1.250000 Total energy: -188.479847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.479847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.153642 (E_RNA) where: Base-Base interactions energy: -115.497 where: short stacking energy: -69.187 Base-Backbone interact. energy: 3.388 local terms energy: -79.043979 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -181.689976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.689976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.896338 (E_RNA) where: Base-Base interactions energy: -105.661 where: short stacking energy: -53.641 Base-Backbone interact. energy: 2.035 local terms energy: -78.269943 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -8.423 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -144.295591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.295591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.956172 (E_RNA) where: Base-Base interactions energy: -86.375 where: short stacking energy: -36.531 Base-Backbone interact. energy: -0.451 local terms energy: -59.130831 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: 1.987 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -277.264527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.264527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.402996 (E_RNA) where: Base-Base interactions energy: -170.161 where: short stacking energy: -87.724 Base-Backbone interact. energy: -0.778 local terms energy: -106.464163 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -27.640 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: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -244.390751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.390751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.398190 (E_RNA) where: Base-Base interactions energy: -143.836 where: short stacking energy: -85.873 Base-Backbone interact. energy: -0.011 local terms energy: -100.551591 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -22.089 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: 271 Temperature: 1.000000 Total energy: -265.427371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.427371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.448245 (E_RNA) where: Base-Base interactions energy: -168.300 where: short stacking energy: -100.531 Base-Backbone interact. energy: -0.003 local terms energy: -97.145095 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -25.299 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: 271 Temperature: 1.050000 Total energy: -222.321794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.321794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.257524 (E_RNA) where: Base-Base interactions energy: -127.745 where: short stacking energy: -78.102 Base-Backbone interact. energy: -0.010 local terms energy: -97.503237 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -215.922483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.922483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.342278 (E_RNA) where: Base-Base interactions energy: -125.286 where: short stacking energy: -73.299 Base-Backbone interact. energy: 0.227 local terms energy: -94.282671 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -225.738663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.738663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.912374 (E_RNA) where: Base-Base interactions energy: -126.229 where: short stacking energy: -76.067 Base-Backbone interact. energy: -0.027 local terms energy: -99.657252 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -207.640273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.640273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.653981 (E_RNA) where: Base-Base interactions energy: -122.626 where: short stacking energy: -64.299 Base-Backbone interact. energy: -0.152 local terms energy: -84.875603 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -15.445 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: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -190.786105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.786105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.045231 (E_RNA) where: Base-Base interactions energy: -113.942 where: short stacking energy: -58.801 Base-Backbone interact. energy: -0.059 local terms energy: -79.044676 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -11.430 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -194.152325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.152325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.272113 (E_RNA) where: Base-Base interactions energy: -121.924 where: short stacking energy: -51.813 Base-Backbone interact. energy: -0.311 local terms energy: -72.037424 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -12.473 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: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -124.525756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.525756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.189264 (E_RNA) where: Base-Base interactions energy: -67.747 where: short stacking energy: -28.393 Base-Backbone interact. energy: 0.928 local terms energy: -60.369661 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -8.080 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -272.464151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.464151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.464151 (E_RNA) where: Base-Base interactions energy: -169.137 where: short stacking energy: -92.498 Base-Backbone interact. energy: -0.035 local terms energy: -103.292631 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -24.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -264.202958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.202958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.202958 (E_RNA) where: Base-Base interactions energy: -166.355 where: short stacking energy: -84.417 Base-Backbone interact. energy: 0.842 local terms energy: -98.690044 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -18.587 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: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -263.315380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.315380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.396805 (E_RNA) where: Base-Base interactions energy: -166.252 where: short stacking energy: -93.949 Base-Backbone interact. energy: -0.281 local terms energy: -96.863326 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -27.974 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: 272 Temperature: 1.050000 Total energy: -229.333758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.333758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.563330 (E_RNA) where: Base-Base interactions energy: -142.891 where: short stacking energy: -74.491 Base-Backbone interact. energy: -0.101 local terms energy: -89.571023 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -242.413469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.413469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.466336 (E_RNA) where: Base-Base interactions energy: -149.055 where: short stacking energy: -83.618 Base-Backbone interact. energy: -0.004 local terms energy: -93.408004 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -25.124 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: 272 Temperature: 1.150000 Total energy: -223.248257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.248257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.363422 (E_RNA) where: Base-Base interactions energy: -136.866 where: short stacking energy: -71.389 Base-Backbone interact. energy: -0.007 local terms energy: -89.490680 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 3.115 (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: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -187.538083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.538083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.854097 (E_RNA) where: Base-Base interactions energy: -112.972 where: short stacking energy: -60.573 Base-Backbone interact. energy: -0.519 local terms energy: -76.363189 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -205.158220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.158220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.263503 (E_RNA) where: Base-Base interactions energy: -118.852 where: short stacking energy: -59.945 Base-Backbone interact. energy: -0.201 local terms energy: -86.210142 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -16.562 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: 272 Temperature: 1.300000 Total energy: -211.993939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.993939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.091140 (E_RNA) where: Base-Base interactions energy: -134.149 where: short stacking energy: -68.620 Base-Backbone interact. energy: -0.690 local terms energy: -77.251962 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -20.090 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: 272 Temperature: 1.350000 Total energy: -159.983600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.983600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.467522 (E_RNA) where: Base-Base interactions energy: -101.912 where: short stacking energy: -48.488 Base-Backbone interact. energy: 0.132 local terms energy: -60.686779 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -3.090 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -279.955806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.955806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.955806 (E_RNA) where: Base-Base interactions energy: -177.265 where: short stacking energy: -92.248 Base-Backbone interact. energy: -0.107 local terms energy: -102.584502 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -27.636 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: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -281.283694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.283694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.283694 (E_RNA) where: Base-Base interactions energy: -176.901 where: short stacking energy: -98.928 Base-Backbone interact. energy: -0.000 local terms energy: -104.382655 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -32.820 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: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -255.211047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.211047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.326746 (E_RNA) where: Base-Base interactions energy: -165.473 where: short stacking energy: -87.289 Base-Backbone interact. energy: 0.596 local terms energy: -90.449421 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -23.443 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: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -245.605342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.605342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.741100 (E_RNA) where: Base-Base interactions energy: -155.000 where: short stacking energy: -84.521 Base-Backbone interact. energy: -0.031 local terms energy: -90.709839 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -214.812695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.812695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.468102 (E_RNA) where: Base-Base interactions energy: -130.438 where: short stacking energy: -75.143 Base-Backbone interact. energy: -0.277 local terms energy: -86.752769 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -13.391 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -198.739812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.739812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.556805 (E_RNA) where: Base-Base interactions energy: -124.154 where: short stacking energy: -64.341 Base-Backbone interact. energy: -0.488 local terms energy: -76.915157 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -10.736 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. 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: -194.230454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.230454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.834733 (E_RNA) where: Base-Base interactions energy: -115.038 where: short stacking energy: -59.796 Base-Backbone interact. energy: -0.283 local terms energy: -81.513171 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -196.305965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.305965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.342057 (E_RNA) where: Base-Base interactions energy: -118.103 where: short stacking energy: -59.487 Base-Backbone interact. energy: -0.104 local terms energy: -78.134890 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -12.460 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: 273 Temperature: 1.300000 Total energy: -193.602809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.602809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.703491 (E_RNA) where: Base-Base interactions energy: -114.772 where: short stacking energy: -57.331 Base-Backbone interact. energy: -0.371 local terms energy: -78.560619 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -18.164 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: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -168.984163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.984163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.096260 (E_RNA) where: Base-Base interactions energy: -104.592 where: short stacking energy: -52.340 Base-Backbone interact. energy: -0.399 local terms energy: -67.104900 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -285.475607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.475607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.503544 (E_RNA) where: Base-Base interactions energy: -177.552 where: short stacking energy: -100.686 Base-Backbone interact. energy: -0.407 local terms energy: -107.544760 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -271.993220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.993220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.238045 (E_RNA) where: Base-Base interactions energy: -158.786 where: short stacking energy: -91.841 Base-Backbone interact. energy: -0.159 local terms energy: -113.293145 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -244.242176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.242176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.251578 (E_RNA) where: Base-Base interactions energy: -149.701 where: short stacking energy: -86.700 Base-Backbone interact. energy: -0.015 local terms energy: -94.535549 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -21.053 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: 274 Temperature: 1.050000 Total energy: -250.949732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.949732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.996035 (E_RNA) where: Base-Base interactions energy: -151.734 where: short stacking energy: -84.184 Base-Backbone interact. energy: -0.419 local terms energy: -98.843014 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -26.591 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: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -208.880611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.880611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.133061 (E_RNA) where: Base-Base interactions energy: -121.311 where: short stacking energy: -68.569 Base-Backbone interact. energy: -0.193 local terms energy: -90.628835 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -200.246471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.246471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.610499 (E_RNA) where: Base-Base interactions energy: -125.114 where: short stacking energy: -73.107 Base-Backbone interact. energy: -0.174 local terms energy: -77.322948 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -11.685 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -197.742891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.742891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.764634 (E_RNA) where: Base-Base interactions energy: -123.436 where: short stacking energy: -67.382 Base-Backbone interact. energy: -0.054 local terms energy: -74.274772 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -14.379 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: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -199.623106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.623106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.036131 (E_RNA) where: Base-Base interactions energy: -116.396 where: short stacking energy: -67.220 Base-Backbone interact. energy: -0.186 local terms energy: -86.454914 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -187.431756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.431756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.657642 (E_RNA) where: Base-Base interactions energy: -113.300 where: short stacking energy: -61.563 Base-Backbone interact. energy: -0.540 local terms energy: -75.818096 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -9.594 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -193.303059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.303059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.563856 (E_RNA) where: Base-Base interactions energy: -121.384 where: short stacking energy: -71.544 Base-Backbone interact. energy: -0.825 local terms energy: -71.355336 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -17.529 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -290.780479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.780479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.780479 (E_RNA) where: Base-Base interactions energy: -187.079 where: short stacking energy: -111.158 Base-Backbone interact. energy: -0.502 local terms energy: -103.199833 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -28.141 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: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -249.712698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.712698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.804453 (E_RNA) where: Base-Base interactions energy: -145.506 where: short stacking energy: -73.322 Base-Backbone interact. energy: -0.005 local terms energy: -104.293237 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -23.323 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -257.597701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.597701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.695369 (E_RNA) where: Base-Base interactions energy: -164.415 where: short stacking energy: -83.644 Base-Backbone interact. energy: -0.097 local terms energy: -93.183477 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -22.878 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: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -247.731054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.731054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.792015 (E_RNA) where: Base-Base interactions energy: -146.300 where: short stacking energy: -87.197 Base-Backbone interact. energy: -0.047 local terms energy: -101.445725 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -24.791 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: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -199.716911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.716911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.341551 (E_RNA) where: Base-Base interactions energy: -123.545 where: short stacking energy: -72.755 Base-Backbone interact. energy: -0.826 local terms energy: -77.970490 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -12.770 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -207.104205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.104205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.270844 (E_RNA) where: Base-Base interactions energy: -136.010 where: short stacking energy: -62.565 Base-Backbone interact. energy: -0.154 local terms energy: -74.106849 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -10.901 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -188.863132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.863132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.205053 (E_RNA) where: Base-Base interactions energy: -120.259 where: short stacking energy: -62.838 Base-Backbone interact. energy: -0.535 local terms energy: -69.411082 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -188.006919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.006919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.517734 (E_RNA) where: Base-Base interactions energy: -116.867 where: short stacking energy: -60.553 Base-Backbone interact. energy: -0.325 local terms energy: -73.326144 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -10.615 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -179.808015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.808015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.629737 (E_RNA) where: Base-Base interactions energy: -107.473 where: short stacking energy: -48.157 Base-Backbone interact. energy: -0.401 local terms energy: -74.755988 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. 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: -175.371525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.371525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.551083 (E_RNA) where: Base-Base interactions energy: -108.243 where: short stacking energy: -53.118 Base-Backbone interact. energy: -0.332 local terms energy: -66.976104 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -12.351 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -6.328 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: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -263.797797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.797797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.841768 (E_RNA) where: Base-Base interactions energy: -163.585 where: short stacking energy: -93.789 Base-Backbone interact. energy: -0.042 local terms energy: -100.215254 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -25.408 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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -262.949662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.949662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.949662 (E_RNA) where: Base-Base interactions energy: -165.372 where: short stacking energy: -84.505 Base-Backbone interact. energy: -0.017 local terms energy: -97.560369 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -23.330 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: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -235.631786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.631786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.631786 (E_RNA) where: Base-Base interactions energy: -140.461 where: short stacking energy: -69.120 Base-Backbone interact. energy: -0.389 local terms energy: -94.781116 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -237.373316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.373316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.626496 (E_RNA) where: Base-Base interactions energy: -138.860 where: short stacking energy: -73.211 Base-Backbone interact. energy: -0.922 local terms energy: -97.845306 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -20.395 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: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -208.593289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.593289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.350253 (E_RNA) where: Base-Base interactions energy: -132.350 where: short stacking energy: -67.879 Base-Backbone interact. energy: -0.123 local terms energy: -78.876749 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -9.852 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -209.608517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.608517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.036486 (E_RNA) where: Base-Base interactions energy: -121.140 where: short stacking energy: -71.428 Base-Backbone interact. energy: -0.222 local terms energy: -88.674006 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -182.309450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.309450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.509984 (E_RNA) where: Base-Base interactions energy: -108.641 where: short stacking energy: -49.661 Base-Backbone interact. energy: 0.326 local terms energy: -77.194535 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -6.962 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -194.464673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.464673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.520645 (E_RNA) where: Base-Base interactions energy: -115.075 where: short stacking energy: -51.270 Base-Backbone interact. energy: -1.075 local terms energy: -78.370069 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -176.594520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.594520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.077550 (E_RNA) where: Base-Base interactions energy: -100.619 where: short stacking energy: -53.779 Base-Backbone interact. energy: -0.186 local terms energy: -76.271892 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -172.174767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.174767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.317092 (E_RNA) where: Base-Base interactions energy: -110.820 where: short stacking energy: -55.318 Base-Backbone interact. energy: -0.318 local terms energy: -64.178676 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -11.156 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -268.590862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.590862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.613353 (E_RNA) where: Base-Base interactions energy: -157.775 where: short stacking energy: -85.030 Base-Backbone interact. energy: -0.076 local terms energy: -110.761582 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -22.695 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: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -271.373841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.373841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.382764 (E_RNA) where: Base-Base interactions energy: -171.548 where: short stacking energy: -88.122 Base-Backbone interact. energy: -0.984 local terms energy: -98.850109 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -25.417 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: 277 Temperature: 1.000000 Total energy: -236.859494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.859494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.953749 (E_RNA) where: Base-Base interactions energy: -144.127 where: short stacking energy: -85.425 Base-Backbone interact. energy: -0.011 local terms energy: -92.815485 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -230.524775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.524775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.524775 (E_RNA) where: Base-Base interactions energy: -141.871 where: short stacking energy: -74.416 Base-Backbone interact. energy: -0.076 local terms energy: -88.578311 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -219.628132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.628132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.828999 (E_RNA) where: Base-Base interactions energy: -129.986 where: short stacking energy: -55.203 Base-Backbone interact. energy: -0.329 local terms energy: -89.514230 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -12.594 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: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -192.857370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.857370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.812607 (E_RNA) where: Base-Base interactions energy: -121.547 where: short stacking energy: -60.450 Base-Backbone interact. energy: -0.730 local terms energy: -74.535211 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -11.891 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -217.144256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.144256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.331589 (E_RNA) where: Base-Base interactions energy: -129.103 where: short stacking energy: -72.362 Base-Backbone interact. energy: 0.057 local terms energy: -88.286117 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -186.211413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.211413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.430144 (E_RNA) where: Base-Base interactions energy: -100.778 where: short stacking energy: -43.691 Base-Backbone interact. energy: -0.446 local terms energy: -85.205992 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -12.406 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -186.589160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.589160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.589160 (E_RNA) where: Base-Base interactions energy: -120.296 where: short stacking energy: -62.984 Base-Backbone interact. energy: 0.377 local terms energy: -66.669638 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -14.104 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: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -163.342597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.342597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.398217 (E_RNA) where: Base-Base interactions energy: -90.964 where: short stacking energy: -44.144 Base-Backbone interact. energy: -0.848 local terms energy: -73.587146 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 2.056 (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: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -285.869349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.869349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.229629 (E_RNA) where: Base-Base interactions energy: -183.310 where: short stacking energy: -104.171 Base-Backbone interact. energy: -0.008 local terms energy: -102.911453 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -270.718264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.718264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.740811 (E_RNA) where: Base-Base interactions energy: -175.117 where: short stacking energy: -86.208 Base-Backbone interact. energy: -0.202 local terms energy: -95.421976 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -19.932 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: 278 Temperature: 1.000000 Total energy: -260.518321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.518321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.532740 (E_RNA) where: Base-Base interactions energy: -164.739 where: short stacking energy: -90.931 Base-Backbone interact. energy: -0.043 local terms energy: -95.750041 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -23.043 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: 278 Temperature: 1.050000 Total energy: -219.038058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.038058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.098961 (E_RNA) where: Base-Base interactions energy: -129.721 where: short stacking energy: -71.608 Base-Backbone interact. energy: -0.520 local terms energy: -88.857824 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -18.669 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: 278 Temperature: 1.100000 Total energy: -221.164802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.164802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.181118 (E_RNA) where: Base-Base interactions energy: -135.940 where: short stacking energy: -73.366 Base-Backbone interact. energy: -0.284 local terms energy: -84.956263 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -186.827893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.827893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.849669 (E_RNA) where: Base-Base interactions energy: -112.361 where: short stacking energy: -61.735 Base-Backbone interact. energy: -1.111 local terms energy: -76.377890 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: -11.919 Dist. restrs. and SS energy: 3.022 (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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -216.551987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.551987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.910120 (E_RNA) where: Base-Base interactions energy: -123.269 where: short stacking energy: -72.755 Base-Backbone interact. energy: -0.051 local terms energy: -93.590319 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -201.923870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.923870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.928583 (E_RNA) where: Base-Base interactions energy: -117.238 where: short stacking energy: -60.865 Base-Backbone interact. energy: -0.371 local terms energy: -84.319813 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -10.872 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: 278 Temperature: 1.300000 Total energy: -196.157690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.157690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.157690 (E_RNA) where: Base-Base interactions energy: -121.042 where: short stacking energy: -60.215 Base-Backbone interact. energy: -0.213 local terms energy: -74.902893 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -15.877 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -128.852909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.852909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.341797 (E_RNA) where: Base-Base interactions energy: -71.932 where: short stacking energy: -40.462 Base-Backbone interact. energy: -0.534 local terms energy: -57.875524 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -8.924 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -281.269311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.269311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.542275 (E_RNA) where: Base-Base interactions energy: -169.049 where: short stacking energy: -87.981 Base-Backbone interact. energy: -0.012 local terms energy: -112.481379 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -263.315591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.315591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.366077 (E_RNA) where: Base-Base interactions energy: -156.259 where: short stacking energy: -79.841 Base-Backbone interact. energy: -0.171 local terms energy: -106.935755 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -20.231 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: 279 Temperature: 1.000000 Total energy: -264.272805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.272805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.320718 (E_RNA) where: Base-Base interactions energy: -172.501 where: short stacking energy: -81.516 Base-Backbone interact. energy: -0.671 local terms energy: -91.149149 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -21.729 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: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -253.423570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.423570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.423570 (E_RNA) where: Base-Base interactions energy: -150.958 where: short stacking energy: -88.494 Base-Backbone interact. energy: -0.054 local terms energy: -102.411316 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -26.788 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: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -245.421293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.421293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.464544 (E_RNA) where: Base-Base interactions energy: -151.895 where: short stacking energy: -87.361 Base-Backbone interact. energy: -0.278 local terms energy: -93.292410 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -26.683 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: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -211.374210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.374210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.470196 (E_RNA) where: Base-Base interactions energy: -128.669 where: short stacking energy: -72.929 Base-Backbone interact. energy: -0.116 local terms energy: -82.685219 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -15.197 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: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -179.859032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.859032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.366162 (E_RNA) where: Base-Base interactions energy: -115.793 where: short stacking energy: -55.967 Base-Backbone interact. energy: -0.046 local terms energy: -66.527875 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -3.420 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -199.414266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.414266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.558592 (E_RNA) where: Base-Base interactions energy: -116.932 where: short stacking energy: -62.673 Base-Backbone interact. energy: 1.569 local terms energy: -84.195827 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -12.547 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: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -182.478411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.478411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.478411 (E_RNA) where: Base-Base interactions energy: -115.588 where: short stacking energy: -52.048 Base-Backbone interact. energy: -0.152 local terms energy: -66.737882 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: -0.000 (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: 279 Temperature: 1.350000 Total energy: -132.507869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.507869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.927919 (E_RNA) where: Base-Base interactions energy: -73.480 where: short stacking energy: -27.706 Base-Backbone interact. energy: -0.415 local terms energy: -59.032905 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: 4.100 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -264.357903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.357903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.357903 (E_RNA) where: Base-Base interactions energy: -167.048 where: short stacking energy: -91.357 Base-Backbone interact. energy: 0.538 local terms energy: -97.847550 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -14.353 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: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -264.771390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.771390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.794030 (E_RNA) where: Base-Base interactions energy: -157.271 where: short stacking energy: -88.848 Base-Backbone interact. energy: -0.452 local terms energy: -107.071368 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -267.255328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.255328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.289359 (E_RNA) where: Base-Base interactions energy: -166.196 where: short stacking energy: -86.664 Base-Backbone interact. energy: -0.104 local terms energy: -100.989801 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -234.356568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.356568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.356568 (E_RNA) where: Base-Base interactions energy: -139.012 where: short stacking energy: -71.219 Base-Backbone interact. energy: 0.764 local terms energy: -96.108550 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -19.660 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: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -224.206105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.206105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.403351 (E_RNA) where: Base-Base interactions energy: -128.830 where: short stacking energy: -71.246 Base-Backbone interact. energy: -0.052 local terms energy: -95.521682 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -216.231168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.231168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.231168 (E_RNA) where: Base-Base interactions energy: -128.220 where: short stacking energy: -65.457 Base-Backbone interact. energy: -0.465 local terms energy: -87.546234 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -204.928781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.928781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.992689 (E_RNA) where: Base-Base interactions energy: -130.095 where: short stacking energy: -69.794 Base-Backbone interact. energy: -0.528 local terms energy: -77.369527 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -13.357 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -180.716680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.716680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.986688 (E_RNA) where: Base-Base interactions energy: -106.298 where: short stacking energy: -56.716 Base-Backbone interact. energy: -0.157 local terms energy: -75.531801 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -150.613741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.613741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.369738 (E_RNA) where: Base-Base interactions energy: -85.586 where: short stacking energy: -47.016 Base-Backbone interact. energy: -0.278 local terms energy: -67.506373 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -3.128 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -181.844966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.844966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.009011 (E_RNA) where: Base-Base interactions energy: -106.447 where: short stacking energy: -50.252 Base-Backbone interact. energy: -0.237 local terms energy: -75.324534 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -12.920 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: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -260.078022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.078022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.849565 (E_RNA) where: Base-Base interactions energy: -153.713 where: short stacking energy: -87.980 Base-Backbone interact. energy: -0.118 local terms energy: -107.018345 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -270.284761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.284761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.475287 (E_RNA) where: Base-Base interactions energy: -166.874 where: short stacking energy: -86.586 Base-Backbone interact. energy: -0.419 local terms energy: -103.182911 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -259.422064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.422064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.422064 (E_RNA) where: Base-Base interactions energy: -153.711 where: short stacking energy: -93.821 Base-Backbone interact. energy: 0.221 local terms energy: -105.931476 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -229.432477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.432477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.504319 (E_RNA) where: Base-Base interactions energy: -137.932 where: short stacking energy: -78.751 Base-Backbone interact. energy: 0.606 local terms energy: -92.178802 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -15.710 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -255.917762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.917762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.154877 (E_RNA) where: Base-Base interactions energy: -156.298 where: short stacking energy: -83.676 Base-Backbone interact. energy: -0.125 local terms energy: -99.731217 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -25.932 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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -212.572499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.572499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.586821 (E_RNA) where: Base-Base interactions energy: -136.198 where: short stacking energy: -77.866 Base-Backbone interact. energy: -0.316 local terms energy: -76.072248 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -9.391 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -186.579096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.579096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.716407 (E_RNA) where: Base-Base interactions energy: -117.701 where: short stacking energy: -60.415 Base-Backbone interact. energy: -0.410 local terms energy: -74.605575 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -177.010084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.010084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.592976 (E_RNA) where: Base-Base interactions energy: -101.830 where: short stacking energy: -40.823 Base-Backbone interact. energy: -0.189 local terms energy: -77.574480 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -11.973 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -140.482264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.482264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.557273 (E_RNA) where: Base-Base interactions energy: -75.675 where: short stacking energy: -27.245 Base-Backbone interact. energy: -0.186 local terms energy: -66.695620 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -3.104 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -172.779670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.779670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.882660 (E_RNA) where: Base-Base interactions energy: -98.463 where: short stacking energy: -42.957 Base-Backbone interact. energy: -0.201 local terms energy: -74.218408 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -1.707 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: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -265.003235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.003235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.124952 (E_RNA) where: Base-Base interactions energy: -163.907 where: short stacking energy: -97.711 Base-Backbone interact. energy: -0.002 local terms energy: -101.215988 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -265.388350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.388350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.448235 (E_RNA) where: Base-Base interactions energy: -157.196 where: short stacking energy: -97.686 Base-Backbone interact. energy: -0.006 local terms energy: -108.246577 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -243.631745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.631745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.045910 (E_RNA) where: Base-Base interactions energy: -141.914 where: short stacking energy: -85.752 Base-Backbone interact. energy: 0.020 local terms energy: -102.151380 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -23.880 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: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -256.531086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.531086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.595992 (E_RNA) where: Base-Base interactions energy: -159.352 where: short stacking energy: -93.630 Base-Backbone interact. energy: -0.040 local terms energy: -97.203340 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -26.994 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: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -235.463302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.463302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.487576 (E_RNA) where: Base-Base interactions energy: -135.940 where: short stacking energy: -75.721 Base-Backbone interact. energy: 0.293 local terms energy: -99.840388 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -23.798 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: 282 Temperature: 1.150000 Total energy: -219.839081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.839081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.843626 (E_RNA) where: Base-Base interactions energy: -142.489 where: short stacking energy: -68.242 Base-Backbone interact. energy: -0.049 local terms energy: -77.304861 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -16.449 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: 282 Temperature: 1.200000 Total energy: -197.583798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.583798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.636534 (E_RNA) where: Base-Base interactions energy: -122.928 where: short stacking energy: -72.473 Base-Backbone interact. energy: -0.078 local terms energy: -77.630927 where: bonds (distance) C4'-P energy: -9.594 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -191.728381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.728381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.181538 (E_RNA) where: Base-Base interactions energy: -135.066 where: short stacking energy: -59.875 Base-Backbone interact. energy: -0.278 local terms energy: -56.836945 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -7.181 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -9.825 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -175.620846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.620846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.215882 (E_RNA) where: Base-Base interactions energy: -91.370 where: short stacking energy: -53.412 Base-Backbone interact. energy: -0.076 local terms energy: -86.769998 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -15.029 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -122.742785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.742785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.388134 (E_RNA) where: Base-Base interactions energy: -50.949 where: short stacking energy: -44.282 Base-Backbone interact. energy: -0.585 local terms energy: -75.853594 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -266.751243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.751243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.118667 (E_RNA) where: Base-Base interactions energy: -168.821 where: short stacking energy: -95.787 Base-Backbone interact. energy: -0.008 local terms energy: -98.289864 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -246.242017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.242017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.242017 (E_RNA) where: Base-Base interactions energy: -146.043 where: short stacking energy: -73.697 Base-Backbone interact. energy: -0.136 local terms energy: -100.062929 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -19.257 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: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -259.025088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.025088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.025088 (E_RNA) where: Base-Base interactions energy: -157.271 where: short stacking energy: -89.036 Base-Backbone interact. energy: -0.022 local terms energy: -101.731682 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -24.504 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: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -249.940318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.940318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.942401 (E_RNA) where: Base-Base interactions energy: -147.038 where: short stacking energy: -83.650 Base-Backbone interact. energy: -0.322 local terms energy: -102.582648 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -250.295390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.295390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.634510 (E_RNA) where: Base-Base interactions energy: -151.535 where: short stacking energy: -88.949 Base-Backbone interact. energy: -0.130 local terms energy: -98.969320 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -23.281 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: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -225.462626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.462626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.552335 (E_RNA) where: Base-Base interactions energy: -140.571 where: short stacking energy: -74.511 Base-Backbone interact. energy: -0.178 local terms energy: -84.803415 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -204.652297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.652297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.957581 (E_RNA) where: Base-Base interactions energy: -114.517 where: short stacking energy: -70.089 Base-Backbone interact. energy: -0.201 local terms energy: -92.239695 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -197.055356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.055356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.368379 (E_RNA) where: Base-Base interactions energy: -114.211 where: short stacking energy: -63.194 Base-Backbone interact. energy: -0.041 local terms energy: -85.116496 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -177.132676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.132676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.162001 (E_RNA) where: Base-Base interactions energy: -103.443 where: short stacking energy: -47.616 Base-Backbone interact. energy: -0.059 local terms energy: -73.659985 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -7.727 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: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -137.381641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.381641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.591052 (E_RNA) where: Base-Base interactions energy: -71.016 where: short stacking energy: -32.773 Base-Backbone interact. energy: -0.331 local terms energy: -67.244302 where: bonds (distance) C4'-P energy: -8.312 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -265.173232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.173232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.197912 (E_RNA) where: Base-Base interactions energy: -157.859 where: short stacking energy: -94.199 Base-Backbone interact. energy: -1.219 local terms energy: -106.119459 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -29.506 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: 284 Temperature: 0.950000 Total energy: -248.419406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.419406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.453747 (E_RNA) where: Base-Base interactions energy: -151.741 where: short stacking energy: -85.007 Base-Backbone interact. energy: -0.033 local terms energy: -96.680378 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -21.706 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: 284 Temperature: 1.000000 Total energy: -240.262846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.262846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.382732 (E_RNA) where: Base-Base interactions energy: -140.448 where: short stacking energy: -79.482 Base-Backbone interact. energy: -0.097 local terms energy: -99.837975 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -19.578 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: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -232.470136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.470136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.611883 (E_RNA) where: Base-Base interactions energy: -149.097 where: short stacking energy: -71.535 Base-Backbone interact. energy: -0.402 local terms energy: -83.112834 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -229.561957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.561957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.595306 (E_RNA) where: Base-Base interactions energy: -134.016 where: short stacking energy: -63.113 Base-Backbone interact. energy: -0.483 local terms energy: -95.096203 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -18.984 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -215.727533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.727533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.772639 (E_RNA) where: Base-Base interactions energy: -129.209 where: short stacking energy: -71.329 Base-Backbone interact. energy: -0.013 local terms energy: -86.550215 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -190.322825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.322825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.850292 (E_RNA) where: Base-Base interactions energy: -108.529 where: short stacking energy: -56.106 Base-Backbone interact. energy: -0.213 local terms energy: -85.107630 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -179.753338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.753338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.995921 (E_RNA) where: Base-Base interactions energy: -114.678 where: short stacking energy: -58.248 Base-Backbone interact. energy: -0.755 local terms energy: -67.562248 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -195.476177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.476177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.650873 (E_RNA) where: Base-Base interactions energy: -114.541 where: short stacking energy: -55.655 Base-Backbone interact. energy: -0.136 local terms energy: -80.973871 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -13.772 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: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -180.140937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.140937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.292452 (E_RNA) where: Base-Base interactions energy: -99.103 where: short stacking energy: -49.817 Base-Backbone interact. energy: -0.157 local terms energy: -81.032353 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -287.727578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.727578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.781722 (E_RNA) where: Base-Base interactions energy: -179.912 where: short stacking energy: -102.934 Base-Backbone interact. energy: -0.046 local terms energy: -107.823925 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -257.313768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.313768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.573936 (E_RNA) where: Base-Base interactions energy: -158.002 where: short stacking energy: -85.827 Base-Backbone interact. energy: -0.012 local terms energy: -99.560713 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -23.173 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: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -257.925205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.925205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.056445 (E_RNA) where: Base-Base interactions energy: -165.894 where: short stacking energy: -91.211 Base-Backbone interact. energy: -0.069 local terms energy: -92.093904 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -267.436312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.436312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.539525 (E_RNA) where: Base-Base interactions energy: -158.840 where: short stacking energy: -93.335 Base-Backbone interact. energy: -0.117 local terms energy: -108.582589 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -35.376 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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -243.935492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.935492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.955401 (E_RNA) where: Base-Base interactions energy: -146.694 where: short stacking energy: -86.809 Base-Backbone interact. energy: -0.415 local terms energy: -96.847061 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -24.657 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: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -210.993651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.993651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.930205 (E_RNA) where: Base-Base interactions energy: -125.019 where: short stacking energy: -73.202 Base-Backbone interact. energy: 0.628 local terms energy: -88.539319 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -207.243897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.243897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.287150 (E_RNA) where: Base-Base interactions energy: -126.624 where: short stacking energy: -65.675 Base-Backbone interact. energy: -0.451 local terms energy: -80.211903 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -188.687218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.687218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.868464 (E_RNA) where: Base-Base interactions energy: -118.454 where: short stacking energy: -66.561 Base-Backbone interact. energy: 0.103 local terms energy: -70.517956 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -9.847 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -8.495 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: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -184.022351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.022351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.082834 (E_RNA) where: Base-Base interactions energy: -111.313 where: short stacking energy: -56.471 Base-Backbone interact. energy: -0.819 local terms energy: -74.950776 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 3.060 (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: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -164.818066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.818066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.987714 (E_RNA) where: Base-Base interactions energy: -91.052 where: short stacking energy: -40.241 Base-Backbone interact. energy: -0.137 local terms energy: -73.798938 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -9.318 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: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -300.500255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.500255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.515535 (E_RNA) where: Base-Base interactions energy: -189.548 where: short stacking energy: -113.792 Base-Backbone interact. energy: -0.001 local terms energy: -110.966465 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -274.654800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.654800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.656147 (E_RNA) where: Base-Base interactions energy: -170.749 where: short stacking energy: -105.191 Base-Backbone interact. energy: -0.024 local terms energy: -103.882928 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -256.900935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.900935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.918515 (E_RNA) where: Base-Base interactions energy: -155.700 where: short stacking energy: -89.975 Base-Backbone interact. energy: -0.011 local terms energy: -101.207508 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -250.494004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.494004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.531761 (E_RNA) where: Base-Base interactions energy: -149.929 where: short stacking energy: -88.593 Base-Backbone interact. energy: -0.091 local terms energy: -100.512301 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -235.864572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.864572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.864572 (E_RNA) where: Base-Base interactions energy: -136.976 where: short stacking energy: -74.729 Base-Backbone interact. energy: -0.629 local terms energy: -98.260131 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -22.815 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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -211.132103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.132103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.544357 (E_RNA) where: Base-Base interactions energy: -122.884 where: short stacking energy: -69.540 Base-Backbone interact. energy: -0.193 local terms energy: -89.467243 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -197.436490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.436490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.591543 (E_RNA) where: Base-Base interactions energy: -122.083 where: short stacking energy: -65.687 Base-Backbone interact. energy: -0.285 local terms energy: -75.223780 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -11.776 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: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -183.086248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.086248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.182708 (E_RNA) where: Base-Base interactions energy: -107.847 where: short stacking energy: -41.173 Base-Backbone interact. energy: 1.582 local terms energy: -76.917815 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -7.074 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: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -185.197933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.197933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.203753 (E_RNA) where: Base-Base interactions energy: -112.598 where: short stacking energy: -53.724 Base-Backbone interact. energy: -0.234 local terms energy: -72.371713 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -12.571 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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -171.380317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.380317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.479597 (E_RNA) where: Base-Base interactions energy: -95.450 where: short stacking energy: -41.990 Base-Backbone interact. energy: 0.248 local terms energy: -79.278131 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -9.412 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -277.795561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.795561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.191742 (E_RNA) where: Base-Base interactions energy: -173.001 where: short stacking energy: -99.648 Base-Backbone interact. energy: -0.346 local terms energy: -104.844255 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -271.348801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.348801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.455396 (E_RNA) where: Base-Base interactions energy: -164.322 where: short stacking energy: -97.399 Base-Backbone interact. energy: -0.315 local terms energy: -106.817944 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -26.590 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: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -264.416393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.416393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.454502 (E_RNA) where: Base-Base interactions energy: -161.303 where: short stacking energy: -88.907 Base-Backbone interact. energy: 0.206 local terms energy: -103.357339 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -23.895 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: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -237.828878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.828878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.899978 (E_RNA) where: Base-Base interactions energy: -152.861 where: short stacking energy: -66.167 Base-Backbone interact. energy: -0.434 local terms energy: -84.604884 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -16.693 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: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -232.219587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.219587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.266344 (E_RNA) where: Base-Base interactions energy: -133.563 where: short stacking energy: -81.303 Base-Backbone interact. energy: -0.515 local terms energy: -98.187743 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -23.626 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: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -208.209767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.209767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.287867 (E_RNA) where: Base-Base interactions energy: -124.014 where: short stacking energy: -58.002 Base-Backbone interact. energy: 3.301 local terms energy: -87.574982 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -196.204753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.204753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.317640 (E_RNA) where: Base-Base interactions energy: -114.047 where: short stacking energy: -59.842 Base-Backbone interact. energy: -0.279 local terms energy: -81.990930 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -12.080 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: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -181.220301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.220301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.372382 (E_RNA) where: Base-Base interactions energy: -121.004 where: short stacking energy: -56.586 Base-Backbone interact. energy: -0.246 local terms energy: -60.122949 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -8.368 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -178.632151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.632151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.698215 (E_RNA) where: Base-Base interactions energy: -101.733 where: short stacking energy: -54.095 Base-Backbone interact. energy: 0.319 local terms energy: -77.284149 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -183.494903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.494903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.230267 (E_RNA) where: Base-Base interactions energy: -105.867 where: short stacking energy: -57.137 Base-Backbone interact. energy: 0.011 local terms energy: -81.374533 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -285.001833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.001833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.052717 (E_RNA) where: Base-Base interactions energy: -174.833 where: short stacking energy: -107.217 Base-Backbone interact. energy: -0.008 local terms energy: -110.211575 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -275.644318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.644318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.687221 (E_RNA) where: Base-Base interactions energy: -178.376 where: short stacking energy: -94.627 Base-Backbone interact. energy: -0.048 local terms energy: -97.263206 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -27.951 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: 288 Temperature: 1.000000 Total energy: -256.139723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.139723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.139723 (E_RNA) where: Base-Base interactions energy: -155.063 where: short stacking energy: -88.468 Base-Backbone interact. energy: -0.024 local terms energy: -101.052026 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -28.063 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: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -256.461065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.461065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.548250 (E_RNA) where: Base-Base interactions energy: -149.338 where: short stacking energy: -82.533 Base-Backbone interact. energy: 0.061 local terms energy: -107.271231 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -224.428080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.428080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.261653 (E_RNA) where: Base-Base interactions energy: -139.810 where: short stacking energy: -81.024 Base-Backbone interact. energy: -0.113 local terms energy: -87.338096 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -229.951277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.951277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.246894 (E_RNA) where: Base-Base interactions energy: -136.736 where: short stacking energy: -75.269 Base-Backbone interact. energy: -0.486 local terms energy: -93.024536 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -203.495857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.495857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.593345 (E_RNA) where: Base-Base interactions energy: -126.148 where: short stacking energy: -62.533 Base-Backbone interact. energy: -0.161 local terms energy: -77.284346 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -191.311698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.311698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.408271 (E_RNA) where: Base-Base interactions energy: -114.400 where: short stacking energy: -51.145 Base-Backbone interact. energy: -0.705 local terms energy: -76.303257 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -5.001 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: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -183.403621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.403621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.217746 (E_RNA) where: Base-Base interactions energy: -116.816 where: short stacking energy: -67.463 Base-Backbone interact. energy: 1.712 local terms energy: -71.113878 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -10.992 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -9.535 Dist. restrs. and SS energy: 2.814 (S_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: 288 Temperature: 1.350000 Total energy: -169.215932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.215932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.257188 (E_RNA) where: Base-Base interactions energy: -98.313 where: short stacking energy: -43.279 Base-Backbone interact. energy: -0.263 local terms energy: -70.681159 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -7.556 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: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -281.893608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.893608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.893608 (E_RNA) where: Base-Base interactions energy: -169.545 where: short stacking energy: -98.646 Base-Backbone interact. energy: -0.001 local terms energy: -112.347883 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -31.538 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: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -280.212176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.212176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.212176 (E_RNA) where: Base-Base interactions energy: -172.021 where: short stacking energy: -92.938 Base-Backbone interact. energy: -0.002 local terms energy: -108.189571 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -26.416 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: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -239.167509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.167509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.175798 (E_RNA) where: Base-Base interactions energy: -144.355 where: short stacking energy: -82.033 Base-Backbone interact. energy: -0.075 local terms energy: -94.745627 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -28.057 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: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -247.616872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.616872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.636585 (E_RNA) where: Base-Base interactions energy: -155.646 where: short stacking energy: -89.494 Base-Backbone interact. energy: -0.112 local terms energy: -91.877828 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -19.425 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: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -230.940220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.940220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.759538 (E_RNA) where: Base-Base interactions energy: -141.545 where: short stacking energy: -79.477 Base-Backbone interact. energy: 1.657 local terms energy: -94.872118 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -209.362073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.362073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.778510 (E_RNA) where: Base-Base interactions energy: -131.145 where: short stacking energy: -73.149 Base-Backbone interact. energy: -0.051 local terms energy: -78.581810 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -209.019461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.019461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.043397 (E_RNA) where: Base-Base interactions energy: -124.528 where: short stacking energy: -64.415 Base-Backbone interact. energy: -0.233 local terms energy: -84.282403 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -11.168 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: 289 Temperature: 1.250000 Total energy: -182.991147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.991147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.247964 (E_RNA) where: Base-Base interactions energy: -116.864 where: short stacking energy: -58.193 Base-Backbone interact. energy: -0.150 local terms energy: -69.233404 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -200.685819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.685819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.013666 (E_RNA) where: Base-Base interactions energy: -124.242 where: short stacking energy: -71.826 Base-Backbone interact. energy: -0.168 local terms energy: -76.604270 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -186.230081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.230081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.386307 (E_RNA) where: Base-Base interactions energy: -107.582 where: short stacking energy: -54.622 Base-Backbone interact. energy: -0.325 local terms energy: -78.478748 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -285.116659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.116659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.136608 (E_RNA) where: Base-Base interactions energy: -177.621 where: short stacking energy: -102.311 Base-Backbone interact. energy: 0.103 local terms energy: -107.619086 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -29.644 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: 290 Temperature: 0.950000 Total energy: -286.222487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.222487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.242309 (E_RNA) where: Base-Base interactions energy: -180.794 where: short stacking energy: -101.140 Base-Backbone interact. energy: -0.016 local terms energy: -105.432605 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -29.442 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: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -252.607671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.607671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.810882 (E_RNA) where: Base-Base interactions energy: -156.217 where: short stacking energy: -87.485 Base-Backbone interact. energy: -0.093 local terms energy: -96.500725 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -247.200875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.200875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.226218 (E_RNA) where: Base-Base interactions energy: -144.615 where: short stacking energy: -75.810 Base-Backbone interact. energy: -0.266 local terms energy: -102.345788 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -21.818 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: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -242.117682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.117682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.128717 (E_RNA) where: Base-Base interactions energy: -145.609 where: short stacking energy: -81.837 Base-Backbone interact. energy: -0.058 local terms energy: -96.462152 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -204.408737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.408737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.622745 (E_RNA) where: Base-Base interactions energy: -119.579 where: short stacking energy: -61.164 Base-Backbone interact. energy: -0.320 local terms energy: -86.723604 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -15.309 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -212.113821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.113821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.917242 (E_RNA) where: Base-Base interactions energy: -127.142 where: short stacking energy: -68.651 Base-Backbone interact. energy: -0.226 local terms energy: -87.549843 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -202.339731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.339731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.661450 (E_RNA) where: Base-Base interactions energy: -118.508 where: short stacking energy: -61.875 Base-Backbone interact. energy: -0.256 local terms energy: -83.897319 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -15.761 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: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -192.578699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.578699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.591175 (E_RNA) where: Base-Base interactions energy: -118.756 where: short stacking energy: -54.221 Base-Backbone interact. energy: -0.272 local terms energy: -73.563233 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -10.165 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: 290 Temperature: 1.350000 Total energy: -176.041196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.041196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.041196 (E_RNA) where: Base-Base interactions energy: -106.364 where: short stacking energy: -51.446 Base-Backbone interact. energy: -0.429 local terms energy: -69.248123 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -9.472 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: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -282.231299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.231299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.231299 (E_RNA) where: Base-Base interactions energy: -176.676 where: short stacking energy: -104.361 Base-Backbone interact. energy: -0.005 local terms energy: -105.550565 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -27.478 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: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -287.065699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.065699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.091629 (E_RNA) where: Base-Base interactions energy: -178.807 where: short stacking energy: -111.211 Base-Backbone interact. energy: -0.464 local terms energy: -107.820673 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -32.147 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: 291 Temperature: 1.000000 Total energy: -257.048844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.048844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.091508 (E_RNA) where: Base-Base interactions energy: -159.381 where: short stacking energy: -81.285 Base-Backbone interact. energy: -0.199 local terms energy: -97.511044 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -250.983169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.983169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.013375 (E_RNA) where: Base-Base interactions energy: -146.548 where: short stacking energy: -79.382 Base-Backbone interact. energy: 0.754 local terms energy: -105.218978 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -234.206413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.206413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.223274 (E_RNA) where: Base-Base interactions energy: -141.537 where: short stacking energy: -79.875 Base-Backbone interact. energy: -0.692 local terms energy: -91.994860 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -198.118567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.118567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.412798 (E_RNA) where: Base-Base interactions energy: -118.605 where: short stacking energy: -65.604 Base-Backbone interact. energy: 0.909 local terms energy: -82.716228 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -12.298 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -202.975776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.975776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.217557 (E_RNA) where: Base-Base interactions energy: -126.734 where: short stacking energy: -57.764 Base-Backbone interact. energy: 2.314 local terms energy: -80.797442 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -188.468495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.468495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.476580 (E_RNA) where: Base-Base interactions energy: -105.662 where: short stacking energy: -40.256 Base-Backbone interact. energy: -0.448 local terms energy: -82.366799 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -11.931 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: 291 Temperature: 1.300000 Total energy: -183.036851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.036851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.775946 (E_RNA) where: Base-Base interactions energy: -109.046 where: short stacking energy: -51.643 Base-Backbone interact. energy: -1.246 local terms energy: -75.483244 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -10.594 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -188.119509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.119509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.119509 (E_RNA) where: Base-Base interactions energy: -109.410 where: short stacking energy: -53.505 Base-Backbone interact. energy: 0.955 local terms energy: -79.663651 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -13.148 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: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -290.429582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.429582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.429582 (E_RNA) where: Base-Base interactions energy: -183.798 where: short stacking energy: -114.253 Base-Backbone interact. energy: -0.010 local terms energy: -106.621819 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -31.097 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: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -262.208261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.208261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.208261 (E_RNA) where: Base-Base interactions energy: -161.390 where: short stacking energy: -80.680 Base-Backbone interact. energy: -0.012 local terms energy: -100.805948 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -23.476 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: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -265.531820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.531820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.563242 (E_RNA) where: Base-Base interactions energy: -155.996 where: short stacking energy: -89.254 Base-Backbone interact. energy: 0.931 local terms energy: -110.498307 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -258.544924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.544924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.702044 (E_RNA) where: Base-Base interactions energy: -161.321 where: short stacking energy: -90.033 Base-Backbone interact. energy: 0.071 local terms energy: -97.451424 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -26.052 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: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -224.126255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.126255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.126255 (E_RNA) where: Base-Base interactions energy: -136.739 where: short stacking energy: -80.038 Base-Backbone interact. energy: -0.102 local terms energy: -87.285687 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -22.714 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -204.364307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.364307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.379212 (E_RNA) where: Base-Base interactions energy: -119.276 where: short stacking energy: -59.184 Base-Backbone interact. energy: -0.329 local terms energy: -84.775140 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -13.669 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: 292 Temperature: 1.200000 Total energy: -225.660810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.660810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.742265 (E_RNA) where: Base-Base interactions energy: -141.352 where: short stacking energy: -81.410 Base-Backbone interact. energy: -0.025 local terms energy: -84.364662 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -20.485 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -186.106828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.106828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.886030 (E_RNA) where: Base-Base interactions energy: -117.931 where: short stacking energy: -57.718 Base-Backbone interact. energy: -0.302 local terms energy: -71.653381 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -182.990730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.990730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.264286 (E_RNA) where: Base-Base interactions energy: -102.533 where: short stacking energy: -51.600 Base-Backbone interact. energy: -0.403 local terms energy: -80.327963 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -12.816 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: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -174.056058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.056058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.247453 (E_RNA) where: Base-Base interactions energy: -100.980 where: short stacking energy: -45.583 Base-Backbone interact. energy: -0.243 local terms energy: -73.024101 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -13.047 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -281.872860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.872860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.872860 (E_RNA) where: Base-Base interactions energy: -174.719 where: short stacking energy: -98.554 Base-Backbone interact. energy: -0.144 local terms energy: -107.010216 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -268.345810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.345810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.353814 (E_RNA) where: Base-Base interactions energy: -164.628 where: short stacking energy: -92.092 Base-Backbone interact. energy: 0.140 local terms energy: -103.866051 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -25.262 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: 293 Temperature: 1.000000 Total energy: -268.821076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.821076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.908828 (E_RNA) where: Base-Base interactions energy: -165.615 where: short stacking energy: -90.639 Base-Backbone interact. energy: 0.120 local terms energy: -103.412869 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -28.079 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: 293 Temperature: 1.050000 Total energy: -221.821170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.821170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.893039 (E_RNA) where: Base-Base interactions energy: -135.652 where: short stacking energy: -74.831 Base-Backbone interact. energy: -0.147 local terms energy: -86.094924 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -208.764480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.764480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.070498 (E_RNA) where: Base-Base interactions energy: -136.788 where: short stacking energy: -57.654 Base-Backbone interact. energy: -0.323 local terms energy: -71.959719 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -11.090 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: 293 Temperature: 1.150000 Total energy: -203.978219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.978219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.173252 (E_RNA) where: Base-Base interactions energy: -121.733 where: short stacking energy: -56.214 Base-Backbone interact. energy: -0.807 local terms energy: -81.633067 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -13.110 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: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -213.673370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.673370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.848611 (E_RNA) where: Base-Base interactions energy: -128.200 where: short stacking energy: -70.500 Base-Backbone interact. energy: -0.200 local terms energy: -85.448632 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -199.875569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.875569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.889866 (E_RNA) where: Base-Base interactions energy: -110.366 where: short stacking energy: -66.179 Base-Backbone interact. energy: -0.194 local terms energy: -89.329773 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -15.571 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: 293 Temperature: 1.300000 Total energy: -185.826355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.826355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.202791 (E_RNA) where: Base-Base interactions energy: -118.368 where: short stacking energy: -48.998 Base-Backbone interact. energy: 1.791 local terms energy: -70.625485 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -15.216 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -183.373143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.373143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.722083 (E_RNA) where: Base-Base interactions energy: -95.445 where: short stacking energy: -47.536 Base-Backbone interact. energy: -0.202 local terms energy: -88.075282 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -12.501 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: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -268.232960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.232960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.232960 (E_RNA) where: Base-Base interactions energy: -165.281 where: short stacking energy: -85.218 Base-Backbone interact. energy: -0.011 local terms energy: -102.941242 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -272.602866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.602866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.661773 (E_RNA) where: Base-Base interactions energy: -170.545 where: short stacking energy: -103.049 Base-Backbone interact. energy: 2.033 local terms energy: -104.150369 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -267.958759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.958759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.004649 (E_RNA) where: Base-Base interactions energy: -173.490 where: short stacking energy: -100.817 Base-Backbone interact. energy: -0.095 local terms energy: -94.419464 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -224.597375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.597375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.597375 (E_RNA) where: Base-Base interactions energy: -129.652 where: short stacking energy: -69.510 Base-Backbone interact. energy: -0.664 local terms energy: -94.281625 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -15.736 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: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -225.861737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.861737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.107636 (E_RNA) where: Base-Base interactions energy: -140.813 where: short stacking energy: -81.318 Base-Backbone interact. energy: -0.448 local terms energy: -84.846876 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -194.172722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.172722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.243058 (E_RNA) where: Base-Base interactions energy: -110.866 where: short stacking energy: -51.859 Base-Backbone interact. energy: -0.332 local terms energy: -83.045315 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -210.219481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.219481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.219481 (E_RNA) where: Base-Base interactions energy: -128.167 where: short stacking energy: -70.786 Base-Backbone interact. energy: -0.139 local terms energy: -81.913630 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -12.528 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -208.161988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.161988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.205721 (E_RNA) where: Base-Base interactions energy: -124.859 where: short stacking energy: -68.774 Base-Backbone interact. energy: -0.148 local terms energy: -83.198849 where: bonds (distance) C4'-P energy: -4.803 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -20.602 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: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -193.925607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.925607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.040383 (E_RNA) where: Base-Base interactions energy: -114.781 where: short stacking energy: -59.966 Base-Backbone interact. energy: -0.498 local terms energy: -78.761033 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -11.638 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -164.492784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.492784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.514731 (E_RNA) where: Base-Base interactions energy: -95.721 where: short stacking energy: -42.922 Base-Backbone interact. energy: -0.251 local terms energy: -71.542398 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -3.960 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -260.776623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.776623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.787008 (E_RNA) where: Base-Base interactions energy: -154.257 where: short stacking energy: -81.004 Base-Backbone interact. energy: -0.249 local terms energy: -106.280565 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -269.121449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.121449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.121449 (E_RNA) where: Base-Base interactions energy: -165.258 where: short stacking energy: -99.825 Base-Backbone interact. energy: -0.046 local terms energy: -103.817778 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -28.323 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: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -254.353871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.353871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.358750 (E_RNA) where: Base-Base interactions energy: -149.940 where: short stacking energy: -78.148 Base-Backbone interact. energy: 0.211 local terms energy: -104.630355 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -247.029980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.029980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.029980 (E_RNA) where: Base-Base interactions energy: -146.026 where: short stacking energy: -89.712 Base-Backbone interact. energy: -0.006 local terms energy: -100.997577 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -226.400323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.400323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.422091 (E_RNA) where: Base-Base interactions energy: -133.423 where: short stacking energy: -76.489 Base-Backbone interact. energy: -0.049 local terms energy: -92.949630 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -20.438 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: 295 Temperature: 1.150000 Total energy: -220.442172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.442172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.494182 (E_RNA) where: Base-Base interactions energy: -122.707 where: short stacking energy: -62.262 Base-Backbone interact. energy: -0.005 local terms energy: -97.782078 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -17.172 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -212.598271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.598271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.611647 (E_RNA) where: Base-Base interactions energy: -122.374 where: short stacking energy: -67.999 Base-Backbone interact. energy: -0.006 local terms energy: -90.230996 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -185.464104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.464104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.471023 (E_RNA) where: Base-Base interactions energy: -101.662 where: short stacking energy: -46.896 Base-Backbone interact. energy: -0.284 local terms energy: -83.524936 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -10.929 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: 295 Temperature: 1.300000 Total energy: -184.061800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.061800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.111506 (E_RNA) where: Base-Base interactions energy: -109.021 where: short stacking energy: -52.470 Base-Backbone interact. energy: -0.160 local terms energy: -74.930844 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -8.323 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: 295 Temperature: 1.350000 Total energy: -185.438490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.438490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.459455 (E_RNA) where: Base-Base interactions energy: -107.519 where: short stacking energy: -46.998 Base-Backbone interact. energy: -0.354 local terms energy: -77.586093 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -6.214 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: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -259.459742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.459742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.464418 (E_RNA) where: Base-Base interactions energy: -150.407 where: short stacking energy: -88.335 Base-Backbone interact. energy: -0.101 local terms energy: -108.956379 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -24.612 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: 296 Temperature: 0.950000 Total energy: -256.907063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.907063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.010124 (E_RNA) where: Base-Base interactions energy: -154.771 where: short stacking energy: -87.774 Base-Backbone interact. energy: -0.047 local terms energy: -102.192868 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -262.214803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.214803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.214803 (E_RNA) where: Base-Base interactions energy: -161.481 where: short stacking energy: -99.180 Base-Backbone interact. energy: -0.246 local terms energy: -100.487068 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -30.954 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: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -233.812047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.812047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.913950 (E_RNA) where: Base-Base interactions energy: -139.732 where: short stacking energy: -79.015 Base-Backbone interact. energy: -0.354 local terms energy: -93.828514 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -224.562856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.562856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.562856 (E_RNA) where: Base-Base interactions energy: -141.729 where: short stacking energy: -79.727 Base-Backbone interact. energy: -0.070 local terms energy: -82.763960 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -21.143 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: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -223.377652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.377652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.878523 (E_RNA) where: Base-Base interactions energy: -123.590 where: short stacking energy: -73.805 Base-Backbone interact. energy: -0.032 local terms energy: -100.256378 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -207.540366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.540366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.596102 (E_RNA) where: Base-Base interactions energy: -130.279 where: short stacking energy: -75.076 Base-Backbone interact. energy: -0.265 local terms energy: -77.052421 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -4.934 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -211.853700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.853700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.104904 (E_RNA) where: Base-Base interactions energy: -126.117 where: short stacking energy: -72.550 Base-Backbone interact. energy: -0.417 local terms energy: -85.570747 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -19.884 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -200.827356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.827356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.827356 (E_RNA) where: Base-Base interactions energy: -111.641 where: short stacking energy: -56.269 Base-Backbone interact. energy: -0.118 local terms energy: -89.068902 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: -0.000 (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: 296 Temperature: 1.350000 Total energy: -196.447356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.447356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.502394 (E_RNA) where: Base-Base interactions energy: -122.714 where: short stacking energy: -63.071 Base-Backbone interact. energy: -0.292 local terms energy: -73.496294 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -11.254 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: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -277.177603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.177603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.275569 (E_RNA) where: Base-Base interactions energy: -175.125 where: short stacking energy: -95.009 Base-Backbone interact. energy: -0.072 local terms energy: -102.078952 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -27.077 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: 297 Temperature: 0.950000 Total energy: -262.508815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.508815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.508815 (E_RNA) where: Base-Base interactions energy: -158.169 where: short stacking energy: -94.786 Base-Backbone interact. energy: -0.098 local terms energy: -104.241163 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -274.855732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.855732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.855732 (E_RNA) where: Base-Base interactions energy: -174.557 where: short stacking energy: -99.261 Base-Backbone interact. energy: -0.003 local terms energy: -100.296378 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -235.116544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.116544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.116544 (E_RNA) where: Base-Base interactions energy: -137.533 where: short stacking energy: -68.684 Base-Backbone interact. energy: 0.044 local terms energy: -97.627813 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -15.442 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: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -230.922802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.922802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.959185 (E_RNA) where: Base-Base interactions energy: -142.573 where: short stacking energy: -79.192 Base-Backbone interact. energy: -0.212 local terms energy: -88.174568 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -225.814124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.814124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.215748 (E_RNA) where: Base-Base interactions energy: -133.096 where: short stacking energy: -70.276 Base-Backbone interact. energy: -0.114 local terms energy: -93.005046 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -17.779 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: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -194.655161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.655161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.789700 (E_RNA) where: Base-Base interactions energy: -108.797 where: short stacking energy: -53.858 Base-Backbone interact. energy: 0.760 local terms energy: -86.752377 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -13.358 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -193.204841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.204841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.487842 (E_RNA) where: Base-Base interactions energy: -116.214 where: short stacking energy: -64.717 Base-Backbone interact. energy: -0.286 local terms energy: -76.988199 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -175.021551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.021551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.257127 (E_RNA) where: Base-Base interactions energy: -117.036 where: short stacking energy: -61.501 Base-Backbone interact. energy: -0.320 local terms energy: -60.901320 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -5.798 flat angles C4'-P-C4' energy: -10.420 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -165.654947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.654947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.785281 (E_RNA) where: Base-Base interactions energy: -100.005 where: short stacking energy: -50.178 Base-Backbone interact. energy: 0.655 local terms energy: -68.435482 where: bonds (distance) C4'-P energy: -9.132 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -13.725 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -271.836525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.836525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.842878 (E_RNA) where: Base-Base interactions energy: -166.087 where: short stacking energy: -90.758 Base-Backbone interact. energy: -0.016 local terms energy: -105.739321 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -27.617 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: 298 Temperature: 0.950000 Total energy: -253.983936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.983936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.033502 (E_RNA) where: Base-Base interactions energy: -155.531 where: short stacking energy: -90.283 Base-Backbone interact. energy: -0.030 local terms energy: -98.472111 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -23.371 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: 298 Temperature: 1.000000 Total energy: -274.783182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.783182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.783182 (E_RNA) where: Base-Base interactions energy: -164.908 where: short stacking energy: -94.553 Base-Backbone interact. energy: 0.814 local terms energy: -110.689185 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -30.272 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: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -230.898141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.898141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.908341 (E_RNA) where: Base-Base interactions energy: -139.463 where: short stacking energy: -76.448 Base-Backbone interact. energy: -0.254 local terms energy: -91.192120 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -240.121628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.121628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.134503 (E_RNA) where: Base-Base interactions energy: -147.777 where: short stacking energy: -82.146 Base-Backbone interact. energy: -0.017 local terms energy: -92.340987 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -213.086209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.086209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.638371 (E_RNA) where: Base-Base interactions energy: -128.765 where: short stacking energy: -67.684 Base-Backbone interact. energy: -0.130 local terms energy: -84.743388 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -207.710411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.710411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.044991 (E_RNA) where: Base-Base interactions energy: -113.432 where: short stacking energy: -66.999 Base-Backbone interact. energy: -0.109 local terms energy: -94.504068 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -20.300 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: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -210.743509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.743509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.782790 (E_RNA) where: Base-Base interactions energy: -122.147 where: short stacking energy: -59.597 Base-Backbone interact. energy: -0.689 local terms energy: -87.946586 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -18.210 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: 298 Temperature: 1.300000 Total energy: -187.512265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.512265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.520697 (E_RNA) where: Base-Base interactions energy: -110.412 where: short stacking energy: -49.060 Base-Backbone interact. energy: -0.010 local terms energy: -77.099107 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -9.563 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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -161.673339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.673339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.771842 (E_RNA) where: Base-Base interactions energy: -93.361 where: short stacking energy: -37.098 Base-Backbone interact. energy: -0.201 local terms energy: -70.209611 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -0.192 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -272.764350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.764350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.764350 (E_RNA) where: Base-Base interactions energy: -170.158 where: short stacking energy: -88.434 Base-Backbone interact. energy: -0.229 local terms energy: -102.377329 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -25.578 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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -266.696092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.696092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.751161 (E_RNA) where: Base-Base interactions energy: -162.823 where: short stacking energy: -88.380 Base-Backbone interact. energy: -0.121 local terms energy: -103.807642 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -28.741 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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -244.156764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.156764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.310710 (E_RNA) where: Base-Base interactions energy: -141.840 where: short stacking energy: -79.623 Base-Backbone interact. energy: -0.123 local terms energy: -102.347886 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -22.472 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: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -239.967790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.967790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.967790 (E_RNA) where: Base-Base interactions energy: -134.286 where: short stacking energy: -70.353 Base-Backbone interact. energy: -0.196 local terms energy: -105.485875 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -19.450 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: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -219.270876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.270876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.315360 (E_RNA) where: Base-Base interactions energy: -135.022 where: short stacking energy: -73.417 Base-Backbone interact. energy: -0.357 local terms energy: -83.935749 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -13.845 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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -208.714804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.714804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.318952 (E_RNA) where: Base-Base interactions energy: -131.145 where: short stacking energy: -71.822 Base-Backbone interact. energy: 1.691 local terms energy: -79.865248 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -205.204460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.204460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.204460 (E_RNA) where: Base-Base interactions energy: -118.743 where: short stacking energy: -57.438 Base-Backbone interact. energy: 0.084 local terms energy: -86.545781 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -13.783 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: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -200.026888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.026888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.749915 (E_RNA) where: Base-Base interactions energy: -121.794 where: short stacking energy: -62.840 Base-Backbone interact. energy: -0.333 local terms energy: -78.622541 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -14.618 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -185.926295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.926295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.223047 (E_RNA) where: Base-Base interactions energy: -100.576 where: short stacking energy: -52.893 Base-Backbone interact. energy: -0.144 local terms energy: -85.502388 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -10.982 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: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -184.458474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.458474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.701215 (E_RNA) where: Base-Base interactions energy: -94.540 where: short stacking energy: -46.751 Base-Backbone interact. energy: 1.783 local terms energy: -91.944018 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -14.534 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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -296.179426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.179426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.204087 (E_RNA) where: Base-Base interactions energy: -180.208 where: short stacking energy: -100.734 Base-Backbone interact. energy: -0.683 local terms energy: -115.313355 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -32.808 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: 300 Temperature: 0.950000 Total energy: -275.982888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.982888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.143384 (E_RNA) where: Base-Base interactions energy: -171.547 where: short stacking energy: -94.388 Base-Backbone interact. energy: -1.015 local terms energy: -103.582037 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -242.359917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.359917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.503580 (E_RNA) where: Base-Base interactions energy: -144.415 where: short stacking energy: -75.661 Base-Backbone interact. energy: -0.255 local terms energy: -97.833481 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -22.042 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: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -248.507122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.507122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.514435 (E_RNA) where: Base-Base interactions energy: -153.379 where: short stacking energy: -89.259 Base-Backbone interact. energy: -0.103 local terms energy: -95.031998 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -25.024 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: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -222.681093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.681093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.012229 (E_RNA) where: Base-Base interactions energy: -132.599 where: short stacking energy: -68.769 Base-Backbone interact. energy: -0.233 local terms energy: -90.181186 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -13.669 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -213.622025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.622025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.691255 (E_RNA) where: Base-Base interactions energy: -127.301 where: short stacking energy: -67.086 Base-Backbone interact. energy: -0.305 local terms energy: -86.085844 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -17.054 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -212.368121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.368121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.725620 (E_RNA) where: Base-Base interactions energy: -128.841 where: short stacking energy: -68.685 Base-Backbone interact. energy: -0.648 local terms energy: -83.236754 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -16.645 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: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -184.094986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.094986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.161198 (E_RNA) where: Base-Base interactions energy: -113.758 where: short stacking energy: -64.565 Base-Backbone interact. energy: 0.143 local terms energy: -70.546211 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -12.288 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: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -205.083363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.083363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.154632 (E_RNA) where: Base-Base interactions energy: -120.475 where: short stacking energy: -57.441 Base-Backbone interact. energy: -1.306 local terms energy: -83.373704 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -17.342 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -174.297303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.297303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.440793 (E_RNA) where: Base-Base interactions energy: -102.863 where: short stacking energy: -52.308 Base-Backbone interact. energy: 3.445 local terms energy: -75.022481 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -6.414 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: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -294.266894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.266894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.332939 (E_RNA) where: Base-Base interactions energy: -187.417 where: short stacking energy: -111.291 Base-Backbone interact. energy: -0.001 local terms energy: -106.915147 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -31.270 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: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -274.619813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.619813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.006136 (E_RNA) where: Base-Base interactions energy: -169.115 where: short stacking energy: -87.120 Base-Backbone interact. energy: 0.076 local terms energy: -105.967089 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -258.420451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.420451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.420451 (E_RNA) where: Base-Base interactions energy: -164.789 where: short stacking energy: -100.357 Base-Backbone interact. energy: -0.037 local terms energy: -93.594172 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -235.417923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.417923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.747276 (E_RNA) where: Base-Base interactions energy: -141.102 where: short stacking energy: -66.662 Base-Backbone interact. energy: -0.123 local terms energy: -94.522320 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -222.292412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.292412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.311978 (E_RNA) where: Base-Base interactions energy: -142.410 where: short stacking energy: -63.563 Base-Backbone interact. energy: 0.047 local terms energy: -79.948354 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -12.585 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: 301 Temperature: 1.150000 Total energy: -231.069010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.069010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.182850 (E_RNA) where: Base-Base interactions energy: -148.151 where: short stacking energy: -76.923 Base-Backbone interact. energy: -0.506 local terms energy: -82.526191 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -201.290536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.290536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.682717 (E_RNA) where: Base-Base interactions energy: -122.111 where: short stacking energy: -78.297 Base-Backbone interact. energy: -0.035 local terms energy: -82.535912 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -208.141440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.141440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.269347 (E_RNA) where: Base-Base interactions energy: -120.964 where: short stacking energy: -62.523 Base-Backbone interact. energy: -0.429 local terms energy: -86.876388 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -16.691 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: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -188.435154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.435154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.823715 (E_RNA) where: Base-Base interactions energy: -111.099 where: short stacking energy: -59.302 Base-Backbone interact. energy: -0.202 local terms energy: -77.522156 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -12.728 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: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -187.821551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.821551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.551379 (E_RNA) where: Base-Base interactions energy: -117.081 where: short stacking energy: -60.775 Base-Backbone interact. energy: -0.754 local terms energy: -72.716711 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -272.909939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.909939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.289147 (E_RNA) where: Base-Base interactions energy: -175.272 where: short stacking energy: -105.448 Base-Backbone interact. energy: -0.005 local terms energy: -98.011957 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -286.713973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.713973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.807859 (E_RNA) where: Base-Base interactions energy: -176.518 where: short stacking energy: -94.842 Base-Backbone interact. energy: -0.002 local terms energy: -110.288296 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -233.249327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.249327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.388375 (E_RNA) where: Base-Base interactions energy: -139.118 where: short stacking energy: -75.300 Base-Backbone interact. energy: -0.417 local terms energy: -93.852734 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -17.646 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: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -215.741715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.741715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.741715 (E_RNA) where: Base-Base interactions energy: -132.397 where: short stacking energy: -65.665 Base-Backbone interact. energy: -0.524 local terms energy: -82.820925 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.000 (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: 302 Temperature: 1.100000 Total energy: -224.674922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.674922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.674922 (E_RNA) where: Base-Base interactions energy: -136.585 where: short stacking energy: -71.837 Base-Backbone interact. energy: -0.053 local terms energy: -88.037438 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -17.459 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: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -247.398000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.398000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.670035 (E_RNA) where: Base-Base interactions energy: -163.107 where: short stacking energy: -83.381 Base-Backbone interact. energy: 0.098 local terms energy: -84.660949 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -202.012993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.012993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.022852 (E_RNA) where: Base-Base interactions energy: -121.707 where: short stacking energy: -54.724 Base-Backbone interact. energy: -0.794 local terms energy: -79.521541 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -6.178 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: 302 Temperature: 1.250000 Total energy: -184.762377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.762377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.681276 (E_RNA) where: Base-Base interactions energy: -113.273 where: short stacking energy: -60.196 Base-Backbone interact. energy: -0.027 local terms energy: -75.381319 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -167.352432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.352432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.204928 (E_RNA) where: Base-Base interactions energy: -98.408 where: short stacking energy: -50.272 Base-Backbone interact. energy: -0.156 local terms energy: -69.641015 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -9.496 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -164.713764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.713764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.613505 (E_RNA) where: Base-Base interactions energy: -106.156 where: short stacking energy: -49.810 Base-Backbone interact. energy: 0.362 local terms energy: -61.819792 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -10.586 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -282.327302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.327302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.344111 (E_RNA) where: Base-Base interactions energy: -175.730 where: short stacking energy: -110.045 Base-Backbone interact. energy: -0.048 local terms energy: -106.565618 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -275.246091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.246091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.246091 (E_RNA) where: Base-Base interactions energy: -176.409 where: short stacking energy: -93.612 Base-Backbone interact. energy: -0.008 local terms energy: -98.828868 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -26.167 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: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -246.415716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.415716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.486988 (E_RNA) where: Base-Base interactions energy: -158.987 where: short stacking energy: -85.097 Base-Backbone interact. energy: -0.023 local terms energy: -87.476875 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -248.810575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.810575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.964561 (E_RNA) where: Base-Base interactions energy: -147.831 where: short stacking energy: -90.044 Base-Backbone interact. energy: -0.056 local terms energy: -101.077735 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -228.261737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.261737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.386021 (E_RNA) where: Base-Base interactions energy: -147.850 where: short stacking energy: -65.887 Base-Backbone interact. energy: 0.886 local terms energy: -81.421764 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -217.320126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.320126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.404496 (E_RNA) where: Base-Base interactions energy: -133.230 where: short stacking energy: -71.394 Base-Backbone interact. energy: -0.496 local terms energy: -83.678616 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -227.507989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.507989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.507989 (E_RNA) where: Base-Base interactions energy: -137.664 where: short stacking energy: -68.246 Base-Backbone interact. energy: -0.058 local terms energy: -89.786209 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -22.058 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: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -209.714802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.714802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.741242 (E_RNA) where: Base-Base interactions energy: -133.167 where: short stacking energy: -73.870 Base-Backbone interact. energy: 0.744 local terms energy: -80.318218 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 3.026 (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: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -205.165622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.165622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.309962 (E_RNA) where: Base-Base interactions energy: -125.254 where: short stacking energy: -70.034 Base-Backbone interact. energy: 0.438 local terms energy: -83.493436 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -186.617456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.617456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.812545 (E_RNA) where: Base-Base interactions energy: -116.589 where: short stacking energy: -62.570 Base-Backbone interact. energy: -1.309 local terms energy: -71.914899 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -13.999 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -271.004679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.004679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.004679 (E_RNA) where: Base-Base interactions energy: -166.682 where: short stacking energy: -92.039 Base-Backbone interact. energy: -0.703 local terms energy: -103.620019 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -27.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -269.353494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.353494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.455321 (E_RNA) where: Base-Base interactions energy: -157.251 where: short stacking energy: -91.743 Base-Backbone interact. energy: 0.481 local terms energy: -112.685539 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -262.053802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.053802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.072621 (E_RNA) where: Base-Base interactions energy: -163.857 where: short stacking energy: -85.103 Base-Backbone interact. energy: -0.799 local terms energy: -97.416474 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -239.705643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.705643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.705643 (E_RNA) where: Base-Base interactions energy: -146.747 where: short stacking energy: -80.276 Base-Backbone interact. energy: -0.115 local terms energy: -92.843216 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.000 (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: 304 Temperature: 1.100000 Total energy: -233.333338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.333338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.345321 (E_RNA) where: Base-Base interactions energy: -140.023 where: short stacking energy: -73.835 Base-Backbone interact. energy: -0.214 local terms energy: -93.108163 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -18.173 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: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -211.786817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.786817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.815583 (E_RNA) where: Base-Base interactions energy: -120.123 where: short stacking energy: -65.618 Base-Backbone interact. energy: -0.143 local terms energy: -91.549559 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -18.231 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: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -202.441648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.441648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.474469 (E_RNA) where: Base-Base interactions energy: -123.421 where: short stacking energy: -66.440 Base-Backbone interact. energy: -0.021 local terms energy: -79.031715 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -14.884 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: 304 Temperature: 1.250000 Total energy: -186.364638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.364638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.166389 (E_RNA) where: Base-Base interactions energy: -118.112 where: short stacking energy: -55.698 Base-Backbone interact. energy: 0.758 local terms energy: -70.812200 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -174.601375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.601375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.862686 (E_RNA) where: Base-Base interactions energy: -97.287 where: short stacking energy: -54.705 Base-Backbone interact. energy: -0.070 local terms energy: -78.505837 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -185.580971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.580971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.950286 (E_RNA) where: Base-Base interactions energy: -107.044 where: short stacking energy: -61.235 Base-Backbone interact. energy: -0.127 local terms energy: -80.779535 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -256.401257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.401257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.537174 (E_RNA) where: Base-Base interactions energy: -153.764 where: short stacking energy: -82.427 Base-Backbone interact. energy: -0.081 local terms energy: -102.691675 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -263.122222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.122222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.148050 (E_RNA) where: Base-Base interactions energy: -167.098 where: short stacking energy: -105.350 Base-Backbone interact. energy: -0.139 local terms energy: -95.911077 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -26.721 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: 305 Temperature: 1.000000 Total energy: -263.677745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.677745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.696185 (E_RNA) where: Base-Base interactions energy: -162.270 where: short stacking energy: -87.688 Base-Backbone interact. energy: -0.059 local terms energy: -101.367336 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -243.625520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.625520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.681169 (E_RNA) where: Base-Base interactions energy: -151.134 where: short stacking energy: -77.861 Base-Backbone interact. energy: -0.120 local terms energy: -92.427924 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -22.169 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: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -244.611016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.611016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.659389 (E_RNA) where: Base-Base interactions energy: -149.075 where: short stacking energy: -89.303 Base-Backbone interact. energy: -0.119 local terms energy: -95.465280 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -26.984 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: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -207.829482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.829482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.593177 (E_RNA) where: Base-Base interactions energy: -123.686 where: short stacking energy: -64.317 Base-Backbone interact. energy: 0.324 local terms energy: -88.231890 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -9.820 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -197.216543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.216543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.615375 (E_RNA) where: Base-Base interactions energy: -130.946 where: short stacking energy: -66.543 Base-Backbone interact. energy: 0.002 local terms energy: -69.671412 where: bonds (distance) C4'-P energy: -5.440 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -10.456 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -179.329693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.329693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.897312 (E_RNA) where: Base-Base interactions energy: -108.228 where: short stacking energy: -53.051 Base-Backbone interact. energy: -0.099 local terms energy: -73.571250 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -11.110 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -191.762285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.762285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.793677 (E_RNA) where: Base-Base interactions energy: -110.840 where: short stacking energy: -51.312 Base-Backbone interact. energy: -0.559 local terms energy: -80.394936 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -11.882 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -190.841215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.841215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.141839 (E_RNA) where: Base-Base interactions energy: -120.248 where: short stacking energy: -57.376 Base-Backbone interact. energy: -0.831 local terms energy: -73.063053 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -10.174 Dist. restrs. and SS energy: 3.301 (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: 306 Temperature: 0.900000 Total energy: -281.308361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.308361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.557636 (E_RNA) where: Base-Base interactions energy: -177.516 where: short stacking energy: -100.170 Base-Backbone interact. energy: -0.573 local terms energy: -103.467967 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -259.420469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.420469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.512975 (E_RNA) where: Base-Base interactions energy: -154.786 where: short stacking energy: -87.590 Base-Backbone interact. energy: -0.046 local terms energy: -104.681812 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -26.921 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -253.088744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.088744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.147966 (E_RNA) where: Base-Base interactions energy: -150.758 where: short stacking energy: -78.448 Base-Backbone interact. energy: -0.109 local terms energy: -102.281771 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -26.527 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: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -244.485319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.485319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.565058 (E_RNA) where: Base-Base interactions energy: -145.168 where: short stacking energy: -84.454 Base-Backbone interact. energy: -0.597 local terms energy: -98.800918 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -231.115159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.115159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.151017 (E_RNA) where: Base-Base interactions energy: -129.393 where: short stacking energy: -76.447 Base-Backbone interact. energy: -0.096 local terms energy: -101.662019 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -21.370 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: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -212.107641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.107641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.294843 (E_RNA) where: Base-Base interactions energy: -124.611 where: short stacking energy: -70.409 Base-Backbone interact. energy: -1.127 local terms energy: -88.556788 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -214.902015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.902015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.752690 (E_RNA) where: Base-Base interactions energy: -127.324 where: short stacking energy: -78.969 Base-Backbone interact. energy: -0.140 local terms energy: -89.288522 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -172.859946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.859946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.122337 (E_RNA) where: Base-Base interactions energy: -118.766 where: short stacking energy: -63.559 Base-Backbone interact. energy: 1.655 local terms energy: -58.010691 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -7.017 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -6.816 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -174.187175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.187175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.255501 (E_RNA) where: Base-Base interactions energy: -98.462 where: short stacking energy: -43.064 Base-Backbone interact. energy: -0.131 local terms energy: -79.662233 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -176.430527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.430527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.534082 (E_RNA) where: Base-Base interactions energy: -106.226 where: short stacking energy: -56.084 Base-Backbone interact. energy: -0.178 local terms energy: -70.130784 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: -12.873 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -276.238346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.238346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.518236 (E_RNA) where: Base-Base interactions energy: -162.612 where: short stacking energy: -95.331 Base-Backbone interact. energy: -0.369 local terms energy: -113.537810 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -246.500413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.500413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.530102 (E_RNA) where: Base-Base interactions energy: -149.514 where: short stacking energy: -82.624 Base-Backbone interact. energy: -0.501 local terms energy: -96.514693 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -23.648 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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -259.994457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.994457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.994744 (E_RNA) where: Base-Base interactions energy: -156.323 where: short stacking energy: -87.933 Base-Backbone interact. energy: 0.262 local terms energy: -103.934514 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -24.683 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: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -234.937948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.937948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.937948 (E_RNA) where: Base-Base interactions energy: -139.642 where: short stacking energy: -71.139 Base-Backbone interact. energy: -0.091 local terms energy: -95.205301 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -18.974 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: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -236.242990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.242990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.397679 (E_RNA) where: Base-Base interactions energy: -135.302 where: short stacking energy: -83.214 Base-Backbone interact. energy: -0.042 local terms energy: -101.054393 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -223.152035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.152035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.176350 (E_RNA) where: Base-Base interactions energy: -135.048 where: short stacking energy: -76.370 Base-Backbone interact. energy: 0.773 local terms energy: -88.900562 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -192.463519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.463519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.912376 (E_RNA) where: Base-Base interactions energy: -112.805 where: short stacking energy: -63.636 Base-Backbone interact. energy: -0.350 local terms energy: -81.757403 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -11.649 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -188.672688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.672688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.857639 (E_RNA) where: Base-Base interactions energy: -109.185 where: short stacking energy: -50.870 Base-Backbone interact. energy: 0.307 local terms energy: -82.978879 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -173.271548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.271548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.306229 (E_RNA) where: Base-Base interactions energy: -105.618 where: short stacking energy: -58.428 Base-Backbone interact. energy: -0.297 local terms energy: -69.390821 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -11.984 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -186.621721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.621721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.463680 (E_RNA) where: Base-Base interactions energy: -110.412 where: short stacking energy: -62.160 Base-Backbone interact. energy: 0.352 local terms energy: -79.403677 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -278.806473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.806473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.806473 (E_RNA) where: Base-Base interactions energy: -165.900 where: short stacking energy: -98.471 Base-Backbone interact. energy: -0.032 local terms energy: -112.875249 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -28.599 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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -263.283961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.283961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.283961 (E_RNA) where: Base-Base interactions energy: -166.225 where: short stacking energy: -99.647 Base-Backbone interact. energy: -0.111 local terms energy: -96.947583 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -24.627 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: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -235.989103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.989103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.989103 (E_RNA) where: Base-Base interactions energy: -143.132 where: short stacking energy: -71.083 Base-Backbone interact. energy: -0.902 local terms energy: -91.954681 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -16.326 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: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -230.432588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.432588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.508236 (E_RNA) where: Base-Base interactions energy: -147.035 where: short stacking energy: -87.418 Base-Backbone interact. energy: -0.168 local terms energy: -83.305883 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -20.387 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: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -239.563171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.563171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.849815 (E_RNA) where: Base-Base interactions energy: -150.935 where: short stacking energy: -78.609 Base-Backbone interact. energy: -0.024 local terms energy: -88.890696 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -223.366375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.366375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.399513 (E_RNA) where: Base-Base interactions energy: -123.775 where: short stacking energy: -73.588 Base-Backbone interact. energy: -0.112 local terms energy: -99.512990 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -24.811 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: 308 Temperature: 1.200000 Total energy: -191.580797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.580797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.641861 (E_RNA) where: Base-Base interactions energy: -122.231 where: short stacking energy: -65.230 Base-Backbone interact. energy: -0.452 local terms energy: -71.958858 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -186.853372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.853372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.126433 (E_RNA) where: Base-Base interactions energy: -112.192 where: short stacking energy: -59.078 Base-Backbone interact. energy: -0.633 local terms energy: -76.300837 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -11.884 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -184.061030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.061030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.827635 (E_RNA) where: Base-Base interactions energy: -109.525 where: short stacking energy: -52.875 Base-Backbone interact. energy: -0.437 local terms energy: -76.865387 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -9.803 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -163.485118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.485118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.164869 (E_RNA) where: Base-Base interactions energy: -86.129 where: short stacking energy: -38.059 Base-Backbone interact. energy: -0.274 local terms energy: -79.761779 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -280.057754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.057754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.061757 (E_RNA) where: Base-Base interactions energy: -168.675 where: short stacking energy: -97.933 Base-Backbone interact. energy: -0.155 local terms energy: -111.231816 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -29.357 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: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -256.178896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.178896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.245742 (E_RNA) where: Base-Base interactions energy: -155.337 where: short stacking energy: -92.564 Base-Backbone interact. energy: -0.449 local terms energy: -100.459863 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -23.185 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: 309 Temperature: 1.000000 Total energy: -235.403997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.403997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.454898 (E_RNA) where: Base-Base interactions energy: -140.811 where: short stacking energy: -75.730 Base-Backbone interact. energy: 2.592 local terms energy: -97.235310 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -22.683 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: 309 Temperature: 1.050000 Total energy: -241.390304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.390304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.440217 (E_RNA) where: Base-Base interactions energy: -135.646 where: short stacking energy: -77.685 Base-Backbone interact. energy: -0.278 local terms energy: -105.516013 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -21.638 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: 309 Temperature: 1.100000 Total energy: -219.632226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.632226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.667391 (E_RNA) where: Base-Base interactions energy: -138.686 where: short stacking energy: -69.172 Base-Backbone interact. energy: 0.246 local terms energy: -81.227530 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -16.462 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: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -195.122166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.122166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.209480 (E_RNA) where: Base-Base interactions energy: -112.668 where: short stacking energy: -59.698 Base-Backbone interact. energy: -0.319 local terms energy: -85.221841 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -194.741887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.741887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.858138 (E_RNA) where: Base-Base interactions energy: -115.582 where: short stacking energy: -57.003 Base-Backbone interact. energy: -0.107 local terms energy: -79.169149 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -17.555 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: 309 Temperature: 1.250000 Total energy: -204.973821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.973821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.477507 (E_RNA) where: Base-Base interactions energy: -120.202 where: short stacking energy: -67.568 Base-Backbone interact. energy: -0.099 local terms energy: -85.176634 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -181.956102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.956102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.986002 (E_RNA) where: Base-Base interactions energy: -104.680 where: short stacking energy: -52.346 Base-Backbone interact. energy: -0.154 local terms energy: -80.152113 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 3.030 (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: 309 Temperature: 1.350000 Total energy: -181.241375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.241375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.962837 (E_RNA) where: Base-Base interactions energy: -108.825 where: short stacking energy: -55.287 Base-Backbone interact. energy: -0.515 local terms energy: -74.622400 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -282.393495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.393495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.448023 (E_RNA) where: Base-Base interactions energy: -170.920 where: short stacking energy: -107.121 Base-Backbone interact. energy: -0.001 local terms energy: -111.526896 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -257.885957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.885957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.935701 (E_RNA) where: Base-Base interactions energy: -160.618 where: short stacking energy: -82.524 Base-Backbone interact. energy: -1.083 local terms energy: -96.234685 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -20.969 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: 310 Temperature: 1.000000 Total energy: -249.137990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.137990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.219224 (E_RNA) where: Base-Base interactions energy: -148.658 where: short stacking energy: -91.944 Base-Backbone interact. energy: -0.178 local terms energy: -100.383382 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -26.852 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: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -226.283482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.283482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.390816 (E_RNA) where: Base-Base interactions energy: -145.571 where: short stacking energy: -80.564 Base-Backbone interact. energy: -0.149 local terms energy: -80.671091 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -215.824213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.824213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.799794 (E_RNA) where: Base-Base interactions energy: -129.623 where: short stacking energy: -73.997 Base-Backbone interact. energy: -0.073 local terms energy: -88.104358 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -220.123263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.123263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.131070 (E_RNA) where: Base-Base interactions energy: -128.427 where: short stacking energy: -61.272 Base-Backbone interact. energy: 0.040 local terms energy: -91.744269 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -19.103 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: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -212.745598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.745598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.779886 (E_RNA) where: Base-Base interactions energy: -134.104 where: short stacking energy: -64.273 Base-Backbone interact. energy: -0.244 local terms energy: -78.432366 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -196.373081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.373081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.373081 (E_RNA) where: Base-Base interactions energy: -124.037 where: short stacking energy: -61.576 Base-Backbone interact. energy: 0.976 local terms energy: -73.311889 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -13.246 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: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -176.572091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.572091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.326465 (E_RNA) where: Base-Base interactions energy: -104.724 where: short stacking energy: -59.595 Base-Backbone interact. energy: 0.490 local terms energy: -76.093350 where: bonds (distance) C4'-P energy: -8.978 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 3.754 (S_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: 310 Temperature: 1.350000 Total energy: -187.101696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.101696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.149182 (E_RNA) where: Base-Base interactions energy: -116.535 where: short stacking energy: -55.701 Base-Backbone interact. energy: 0.883 local terms energy: -76.496859 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 5.047 (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: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -277.078055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.078055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.078055 (E_RNA) where: Base-Base interactions energy: -170.281 where: short stacking energy: -93.339 Base-Backbone interact. energy: -0.022 local terms energy: -106.775383 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -28.371 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: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -250.958050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.958050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.219192 (E_RNA) where: Base-Base interactions energy: -148.175 where: short stacking energy: -80.892 Base-Backbone interact. energy: -0.164 local terms energy: -102.880106 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -264.632002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.632002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.008530 (E_RNA) where: Base-Base interactions energy: -172.696 where: short stacking energy: -99.584 Base-Backbone interact. energy: 0.880 local terms energy: -93.191934 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -223.578318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.578318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.476025 (E_RNA) where: Base-Base interactions energy: -129.008 where: short stacking energy: -74.684 Base-Backbone interact. energy: -0.091 local terms energy: -95.377449 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -19.138 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -239.785751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.785751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.836720 (E_RNA) where: Base-Base interactions energy: -138.079 where: short stacking energy: -82.118 Base-Backbone interact. energy: -0.010 local terms energy: -101.747436 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -23.441 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: 311 Temperature: 1.150000 Total energy: -234.686159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.686159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.789554 (E_RNA) where: Base-Base interactions energy: -150.364 where: short stacking energy: -89.357 Base-Backbone interact. energy: -0.364 local terms energy: -84.061783 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -212.631861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.631861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.081438 (E_RNA) where: Base-Base interactions energy: -126.217 where: short stacking energy: -71.837 Base-Backbone interact. energy: -0.566 local terms energy: -86.299100 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -193.756902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.756902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.078377 (E_RNA) where: Base-Base interactions energy: -117.659 where: short stacking energy: -57.599 Base-Backbone interact. energy: -0.075 local terms energy: -76.344896 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -11.409 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -174.878492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.878492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.961217 (E_RNA) where: Base-Base interactions energy: -108.775 where: short stacking energy: -56.581 Base-Backbone interact. energy: -0.149 local terms energy: -68.037490 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -183.921118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.921118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.951715 (E_RNA) where: Base-Base interactions energy: -108.357 where: short stacking energy: -46.514 Base-Backbone interact. energy: -0.089 local terms energy: -80.504987 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -13.770 Dist. restrs. and SS energy: 5.031 (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: 312 Temperature: 0.900000 Total energy: -277.909812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.909812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.941668 (E_RNA) where: Base-Base interactions energy: -175.825 where: short stacking energy: -100.421 Base-Backbone interact. energy: 1.677 local terms energy: -103.793117 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -30.425 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: 312 Temperature: 0.950000 Total energy: -247.285758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.285758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.285758 (E_RNA) where: Base-Base interactions energy: -156.696 where: short stacking energy: -80.896 Base-Backbone interact. energy: -1.236 local terms energy: -89.353694 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -18.859 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: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -239.055741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.055741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.698577 (E_RNA) where: Base-Base interactions energy: -144.440 where: short stacking energy: -82.721 Base-Backbone interact. energy: -0.285 local terms energy: -96.972992 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -241.054835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.054835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.275936 (E_RNA) where: Base-Base interactions energy: -144.201 where: short stacking energy: -76.724 Base-Backbone interact. energy: -0.030 local terms energy: -97.044775 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -19.857 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: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -221.964797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.964797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.206901 (E_RNA) where: Base-Base interactions energy: -134.613 where: short stacking energy: -72.008 Base-Backbone interact. energy: -0.546 local terms energy: -87.048004 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -18.208 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: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -215.812640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.812640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.956613 (E_RNA) where: Base-Base interactions energy: -121.921 where: short stacking energy: -66.171 Base-Backbone interact. energy: -1.496 local terms energy: -92.539976 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -18.104 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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -209.357448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.357448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.429759 (E_RNA) where: Base-Base interactions energy: -130.609 where: short stacking energy: -74.932 Base-Backbone interact. energy: -0.246 local terms energy: -78.574251 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -16.884 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: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -203.910472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.910472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.910472 (E_RNA) where: Base-Base interactions energy: -125.165 where: short stacking energy: -67.178 Base-Backbone interact. energy: -0.123 local terms energy: -78.622501 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -16.769 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: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -198.190297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.190297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.342131 (E_RNA) where: Base-Base interactions energy: -122.452 where: short stacking energy: -65.698 Base-Backbone interact. energy: -0.250 local terms energy: -75.639377 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -16.608 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: 312 Temperature: 1.350000 Total energy: -193.829474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.829474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.847553 (E_RNA) where: Base-Base interactions energy: -129.906 where: short stacking energy: -63.024 Base-Backbone interact. energy: -0.405 local terms energy: -63.536894 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -15.183 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: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -286.355293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.355293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.294366 (E_RNA) where: Base-Base interactions energy: -182.711 where: short stacking energy: -101.880 Base-Backbone interact. energy: -0.001 local terms energy: -104.581935 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -268.117519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.117519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.152943 (E_RNA) where: Base-Base interactions energy: -165.300 where: short stacking energy: -96.671 Base-Backbone interact. energy: -0.051 local terms energy: -102.802373 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -23.281 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: 313 Temperature: 1.000000 Total energy: -235.628678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.628678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.179604 (E_RNA) where: Base-Base interactions energy: -136.494 where: short stacking energy: -78.870 Base-Backbone interact. energy: -0.141 local terms energy: -101.544442 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -232.327704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.327704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.338379 (E_RNA) where: Base-Base interactions energy: -141.175 where: short stacking energy: -73.280 Base-Backbone interact. energy: -0.117 local terms energy: -91.046213 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -18.117 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: 313 Temperature: 1.100000 Total energy: -234.148521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.148521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.239849 (E_RNA) where: Base-Base interactions energy: -137.795 where: short stacking energy: -69.871 Base-Backbone interact. energy: -0.074 local terms energy: -96.371462 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -17.468 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: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -208.596643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.596643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.638042 (E_RNA) where: Base-Base interactions energy: -123.916 where: short stacking energy: -67.552 Base-Backbone interact. energy: 1.809 local terms energy: -86.530896 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -225.162727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.162727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.210679 (E_RNA) where: Base-Base interactions energy: -131.421 where: short stacking energy: -62.433 Base-Backbone interact. energy: -0.146 local terms energy: -93.643977 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -199.684456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.684456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.838537 (E_RNA) where: Base-Base interactions energy: -115.008 where: short stacking energy: -53.478 Base-Backbone interact. energy: -0.087 local terms energy: -84.743306 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -210.517843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.517843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.619854 (E_RNA) where: Base-Base interactions energy: -129.355 where: short stacking energy: -75.984 Base-Backbone interact. energy: -0.338 local terms energy: -80.926674 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -21.377 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: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -170.630371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.630371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.648102 (E_RNA) where: Base-Base interactions energy: -101.821 where: short stacking energy: -47.600 Base-Backbone interact. energy: -0.397 local terms energy: -73.430422 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -279.079925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.079925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.149492 (E_RNA) where: Base-Base interactions energy: -167.841 where: short stacking energy: -93.444 Base-Backbone interact. energy: -0.185 local terms energy: -111.123857 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -273.975033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.975033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.981698 (E_RNA) where: Base-Base interactions energy: -165.846 where: short stacking energy: -102.595 Base-Backbone interact. energy: -0.342 local terms energy: -107.793641 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -32.274 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: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -243.535332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.535332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.643833 (E_RNA) where: Base-Base interactions energy: -144.693 where: short stacking energy: -80.973 Base-Backbone interact. energy: -0.279 local terms energy: -98.672030 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -219.684044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.684044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.684044 (E_RNA) where: Base-Base interactions energy: -134.892 where: short stacking energy: -69.266 Base-Backbone interact. energy: -0.100 local terms energy: -84.691793 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -16.510 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: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -231.711997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.711997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.742223 (E_RNA) where: Base-Base interactions energy: -145.276 where: short stacking energy: -70.664 Base-Backbone interact. energy: 0.154 local terms energy: -86.620078 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -15.565 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: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -232.284240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.284240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.404498 (E_RNA) where: Base-Base interactions energy: -138.587 where: short stacking energy: -82.467 Base-Backbone interact. energy: -0.168 local terms energy: -93.649578 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -19.507 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: 314 Temperature: 1.200000 Total energy: -211.536778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.536778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.536778 (E_RNA) where: Base-Base interactions energy: -122.762 where: short stacking energy: -57.100 Base-Backbone interact. energy: -0.101 local terms energy: -88.673650 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -17.700 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: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -202.559880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.559880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.670940 (E_RNA) where: Base-Base interactions energy: -108.857 where: short stacking energy: -62.530 Base-Backbone interact. energy: -0.087 local terms energy: -93.727605 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -20.647 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: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -191.152511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.152511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.425079 (E_RNA) where: Base-Base interactions energy: -128.144 where: short stacking energy: -60.221 Base-Backbone interact. energy: 0.276 local terms energy: -67.557168 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -182.003107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.003107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.255373 (E_RNA) where: Base-Base interactions energy: -107.376 where: short stacking energy: -48.514 Base-Backbone interact. energy: -0.273 local terms energy: -74.606250 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -277.657640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.657640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.705686 (E_RNA) where: Base-Base interactions energy: -167.832 where: short stacking energy: -101.724 Base-Backbone interact. energy: -0.151 local terms energy: -109.722420 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -28.850 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: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -255.175667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.175667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.175667 (E_RNA) where: Base-Base interactions energy: -156.567 where: short stacking energy: -86.131 Base-Backbone interact. energy: -0.674 local terms energy: -97.934398 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -26.653 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: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -268.004216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.004216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.031912 (E_RNA) where: Base-Base interactions energy: -167.493 where: short stacking energy: -98.094 Base-Backbone interact. energy: -0.133 local terms energy: -100.406423 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -26.656 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: 315 Temperature: 1.050000 Total energy: -249.571470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.571470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.672528 (E_RNA) where: Base-Base interactions energy: -159.247 where: short stacking energy: -75.581 Base-Backbone interact. energy: 0.999 local terms energy: -91.425268 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -16.668 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -216.709339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.709339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.751792 (E_RNA) where: Base-Base interactions energy: -136.852 where: short stacking energy: -68.734 Base-Backbone interact. energy: -0.107 local terms energy: -79.792786 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -17.386 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: 315 Temperature: 1.150000 Total energy: -207.671891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.671891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.188598 (E_RNA) where: Base-Base interactions energy: -122.776 where: short stacking energy: -63.215 Base-Backbone interact. energy: -0.299 local terms energy: -85.113398 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -212.354191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.354191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.379084 (E_RNA) where: Base-Base interactions energy: -123.280 where: short stacking energy: -54.940 Base-Backbone interact. energy: -0.204 local terms energy: -88.894853 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -12.680 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -194.262950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.262950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.635399 (E_RNA) where: Base-Base interactions energy: -104.237 where: short stacking energy: -61.384 Base-Backbone interact. energy: -0.089 local terms energy: -93.309741 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -179.492420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.492420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.528603 (E_RNA) where: Base-Base interactions energy: -108.017 where: short stacking energy: -55.793 Base-Backbone interact. energy: 0.625 local terms energy: -72.135970 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -12.954 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -169.417207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.417207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.862616 (E_RNA) where: Base-Base interactions energy: -105.675 where: short stacking energy: -43.469 Base-Backbone interact. energy: -0.394 local terms energy: -63.793816 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -8.844 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -271.361203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.361203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.361203 (E_RNA) where: Base-Base interactions energy: -176.780 where: short stacking energy: -105.518 Base-Backbone interact. energy: -0.112 local terms energy: -94.469434 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -29.126 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: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -252.349280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.349280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.444825 (E_RNA) where: Base-Base interactions energy: -152.450 where: short stacking energy: -81.411 Base-Backbone interact. energy: -0.043 local terms energy: -99.951970 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -21.889 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: 316 Temperature: 1.000000 Total energy: -241.170686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.170686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.223422 (E_RNA) where: Base-Base interactions energy: -147.852 where: short stacking energy: -79.512 Base-Backbone interact. energy: -0.337 local terms energy: -93.034720 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -248.851128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.851128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.903537 (E_RNA) where: Base-Base interactions energy: -146.600 where: short stacking energy: -83.099 Base-Backbone interact. energy: -0.215 local terms energy: -102.088787 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -22.039 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: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -235.834202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.834202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.041243 (E_RNA) where: Base-Base interactions energy: -135.843 where: short stacking energy: -81.180 Base-Backbone interact. energy: 0.176 local terms energy: -100.374505 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -213.920164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.920164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.041833 (E_RNA) where: Base-Base interactions energy: -129.150 where: short stacking energy: -64.475 Base-Backbone interact. energy: 2.850 local terms energy: -87.742006 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -15.967 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: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -189.715482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.715482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.719391 (E_RNA) where: Base-Base interactions energy: -111.036 where: short stacking energy: -69.344 Base-Backbone interact. energy: -0.114 local terms energy: -81.568611 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -190.124164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.124164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.206397 (E_RNA) where: Base-Base interactions energy: -111.652 where: short stacking energy: -52.869 Base-Backbone interact. energy: -0.644 local terms energy: -77.910347 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -11.433 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -11.509 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: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -196.720328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.720328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.060198 (E_RNA) where: Base-Base interactions energy: -129.851 where: short stacking energy: -61.634 Base-Backbone interact. energy: -0.183 local terms energy: -67.026517 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -12.406 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -183.319747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.319747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.539077 (E_RNA) where: Base-Base interactions energy: -101.897 where: short stacking energy: -45.144 Base-Backbone interact. energy: -0.403 local terms energy: -81.238914 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -4.783 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -286.538269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.538269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.564852 (E_RNA) where: Base-Base interactions energy: -168.162 where: short stacking energy: -104.430 Base-Backbone interact. energy: -0.037 local terms energy: -118.366029 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -264.912601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.912601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.964731 (E_RNA) where: Base-Base interactions energy: -153.025 where: short stacking energy: -90.879 Base-Backbone interact. energy: -0.101 local terms energy: -111.839084 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -239.357994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.357994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.432412 (E_RNA) where: Base-Base interactions energy: -149.383 where: short stacking energy: -79.774 Base-Backbone interact. energy: 2.263 local terms energy: -92.312069 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -243.370892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.370892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.575302 (E_RNA) where: Base-Base interactions energy: -148.332 where: short stacking energy: -89.421 Base-Backbone interact. energy: 0.297 local terms energy: -95.540300 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -221.683392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.683392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.751532 (E_RNA) where: Base-Base interactions energy: -131.651 where: short stacking energy: -69.608 Base-Backbone interact. energy: -0.047 local terms energy: -90.053302 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -18.233 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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -239.739336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.739336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.076202 (E_RNA) where: Base-Base interactions energy: -150.072 where: short stacking energy: -87.179 Base-Backbone interact. energy: -0.189 local terms energy: -89.815281 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -25.109 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: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -187.073189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.073189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.968772 (E_RNA) where: Base-Base interactions energy: -109.744 where: short stacking energy: -57.801 Base-Backbone interact. energy: -0.820 local terms energy: -79.404511 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -15.869 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -202.210103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.210103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.230024 (E_RNA) where: Base-Base interactions energy: -122.452 where: short stacking energy: -52.422 Base-Backbone interact. energy: -0.482 local terms energy: -79.296223 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -8.035 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: 317 Temperature: 1.300000 Total energy: -194.699250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.699250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.864452 (E_RNA) where: Base-Base interactions energy: -121.242 where: short stacking energy: -67.947 Base-Backbone interact. energy: -0.213 local terms energy: -73.409224 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -10.005 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -16.900 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: 317 Temperature: 1.350000 Total energy: -168.024457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.024457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.888359 (E_RNA) where: Base-Base interactions energy: -102.449 where: short stacking energy: -51.172 Base-Backbone interact. energy: -0.221 local terms energy: -67.217558 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -281.130762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.130762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.192228 (E_RNA) where: Base-Base interactions energy: -171.341 where: short stacking energy: -102.695 Base-Backbone interact. energy: -0.001 local terms energy: -109.850869 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -32.069 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: 318 Temperature: 0.950000 Total energy: -244.527742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.527742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.527742 (E_RNA) where: Base-Base interactions energy: -141.451 where: short stacking energy: -77.163 Base-Backbone interact. energy: -0.085 local terms energy: -102.992351 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -265.603037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.603037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.626227 (E_RNA) where: Base-Base interactions energy: -158.944 where: short stacking energy: -94.103 Base-Backbone interact. energy: -0.060 local terms energy: -106.622010 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -30.028 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: 318 Temperature: 1.050000 Total energy: -243.744545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.744545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.755325 (E_RNA) where: Base-Base interactions energy: -145.603 where: short stacking energy: -80.966 Base-Backbone interact. energy: 0.017 local terms energy: -98.169098 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -24.538 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: 318 Temperature: 1.100000 Total energy: -241.537263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.537263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.637952 (E_RNA) where: Base-Base interactions energy: -146.567 where: short stacking energy: -88.277 Base-Backbone interact. energy: -0.128 local terms energy: -94.943186 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -20.989 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: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -198.459326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.459326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.459326 (E_RNA) where: Base-Base interactions energy: -118.950 where: short stacking energy: -64.575 Base-Backbone interact. energy: -0.594 local terms energy: -78.915238 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -10.269 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: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -192.066978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.066978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.511264 (E_RNA) where: Base-Base interactions energy: -108.632 where: short stacking energy: -52.287 Base-Backbone interact. energy: 0.361 local terms energy: -84.240291 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -11.402 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -197.439169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.439169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.375100 (E_RNA) where: Base-Base interactions energy: -119.581 where: short stacking energy: -55.956 Base-Backbone interact. energy: -1.961 local terms energy: -78.833131 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -199.091050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.091050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.193479 (E_RNA) where: Base-Base interactions energy: -114.819 where: short stacking energy: -53.779 Base-Backbone interact. energy: 0.044 local terms energy: -84.417901 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -16.341 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: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -170.040438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.040438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.123712 (E_RNA) where: Base-Base interactions energy: -101.596 where: short stacking energy: -48.951 Base-Backbone interact. energy: -0.324 local terms energy: -70.203772 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -283.521152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.521152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.897528 (E_RNA) where: Base-Base interactions energy: -167.959 where: short stacking energy: -93.417 Base-Backbone interact. energy: -0.118 local terms energy: -115.819844 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -29.498 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: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -284.084573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.084573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.297199 (E_RNA) where: Base-Base interactions energy: -169.225 where: short stacking energy: -104.513 Base-Backbone interact. energy: -0.002 local terms energy: -115.070656 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -247.738801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.738801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.745748 (E_RNA) where: Base-Base interactions energy: -145.269 where: short stacking energy: -78.267 Base-Backbone interact. energy: -0.317 local terms energy: -102.159314 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -24.531 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: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -242.430621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.430621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.441816 (E_RNA) where: Base-Base interactions energy: -140.127 where: short stacking energy: -76.944 Base-Backbone interact. energy: -0.469 local terms energy: -101.846165 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -24.170 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: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -220.144941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.144941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.144941 (E_RNA) where: Base-Base interactions energy: -133.617 where: short stacking energy: -64.317 Base-Backbone interact. energy: -0.205 local terms energy: -86.322574 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -13.329 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: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -210.396106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.396106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.396106 (E_RNA) where: Base-Base interactions energy: -125.649 where: short stacking energy: -61.997 Base-Backbone interact. energy: -0.198 local terms energy: -84.549583 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -15.377 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: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -192.859363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.859363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.951655 (E_RNA) where: Base-Base interactions energy: -117.843 where: short stacking energy: -49.553 Base-Backbone interact. energy: 0.297 local terms energy: -75.405502 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -192.794790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.794790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.575545 (E_RNA) where: Base-Base interactions energy: -106.687 where: short stacking energy: -52.013 Base-Backbone interact. energy: -1.008 local terms energy: -86.880863 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -14.086 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -185.508385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.508385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.578774 (E_RNA) where: Base-Base interactions energy: -107.633 where: short stacking energy: -49.164 Base-Backbone interact. energy: -1.002 local terms energy: -80.943254 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -182.528164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.528164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.908268 (E_RNA) where: Base-Base interactions energy: -110.298 where: short stacking energy: -53.246 Base-Backbone interact. energy: -0.365 local terms energy: -74.245120 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -10.971 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -286.553213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.553213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.610789 (E_RNA) where: Base-Base interactions energy: -171.644 where: short stacking energy: -102.444 Base-Backbone interact. energy: -0.151 local terms energy: -114.815924 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -264.056245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.056245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.175111 (E_RNA) where: Base-Base interactions energy: -160.598 where: short stacking energy: -91.680 Base-Backbone interact. energy: -0.096 local terms energy: -103.481151 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -240.599203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.599203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.683280 (E_RNA) where: Base-Base interactions energy: -143.213 where: short stacking energy: -77.113 Base-Backbone interact. energy: -0.089 local terms energy: -97.380736 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -240.745209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.745209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.820276 (E_RNA) where: Base-Base interactions energy: -144.002 where: short stacking energy: -75.654 Base-Backbone interact. energy: -0.310 local terms energy: -96.508926 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -22.138 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: 320 Temperature: 1.100000 Total energy: -211.205986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.205986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.233054 (E_RNA) where: Base-Base interactions energy: -130.535 where: short stacking energy: -72.309 Base-Backbone interact. energy: -0.136 local terms energy: -80.561692 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -15.164 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -226.234418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.234418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.255911 (E_RNA) where: Base-Base interactions energy: -144.738 where: short stacking energy: -78.431 Base-Backbone interact. energy: -0.044 local terms energy: -81.473614 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -16.523 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: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -195.726922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.726922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.819118 (E_RNA) where: Base-Base interactions energy: -116.956 where: short stacking energy: -58.983 Base-Backbone interact. energy: -0.085 local terms energy: -81.777600 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -176.988959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.988959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.003715 (E_RNA) where: Base-Base interactions energy: -107.352 where: short stacking energy: -46.675 Base-Backbone interact. energy: -0.248 local terms energy: -69.403289 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -0.426 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: 320 Temperature: 1.300000 Total energy: -199.472623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.472623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.498022 (E_RNA) where: Base-Base interactions energy: -117.404 where: short stacking energy: -65.764 Base-Backbone interact. energy: 1.348 local terms energy: -83.441960 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -179.889458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.889458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.121113 (E_RNA) where: Base-Base interactions energy: -104.030 where: short stacking energy: -45.537 Base-Backbone interact. energy: -0.157 local terms energy: -75.933267 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -288.210883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.210883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.221525 (E_RNA) where: Base-Base interactions energy: -171.966 where: short stacking energy: -103.183 Base-Backbone interact. energy: -0.095 local terms energy: -116.159895 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -30.298 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: 321 Temperature: 0.950000 Total energy: -262.250936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.250936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.268725 (E_RNA) where: Base-Base interactions energy: -157.389 where: short stacking energy: -94.087 Base-Backbone interact. energy: -0.086 local terms energy: -104.794049 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -24.247 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: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -269.920942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.920942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.004817 (E_RNA) where: Base-Base interactions energy: -160.167 where: short stacking energy: -99.378 Base-Backbone interact. energy: -0.000 local terms energy: -109.837367 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -226.250725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.250725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.273444 (E_RNA) where: Base-Base interactions energy: -135.600 where: short stacking energy: -85.024 Base-Backbone interact. energy: -1.208 local terms energy: -89.465889 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -22.345 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: 321 Temperature: 1.100000 Total energy: -232.321067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.321067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.348898 (E_RNA) where: Base-Base interactions energy: -142.470 where: short stacking energy: -81.407 Base-Backbone interact. energy: -0.092 local terms energy: -89.786898 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -208.632599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.632599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.635049 (E_RNA) where: Base-Base interactions energy: -120.698 where: short stacking energy: -73.447 Base-Backbone interact. energy: -0.013 local terms energy: -87.924106 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -200.001948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.001948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.523296 (E_RNA) where: Base-Base interactions energy: -119.378 where: short stacking energy: -63.228 Base-Backbone interact. energy: 0.085 local terms energy: -83.229787 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -202.287261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.287261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.287261 (E_RNA) where: Base-Base interactions energy: -117.390 where: short stacking energy: -62.769 Base-Backbone interact. energy: 0.243 local terms energy: -85.139920 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -19.190 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: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -192.755131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.755131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.863387 (E_RNA) where: Base-Base interactions energy: -114.445 where: short stacking energy: -63.057 Base-Backbone interact. energy: -0.098 local terms energy: -78.320039 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -174.453742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.453742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.473180 (E_RNA) where: Base-Base interactions energy: -109.014 where: short stacking energy: -49.326 Base-Backbone interact. energy: 0.939 local terms energy: -66.398129 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -5.952 flat angles C4'-P-C4' energy: -9.813 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -11.050 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: 322 Temperature: 0.900000 Total energy: -283.530786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.530786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.530786 (E_RNA) where: Base-Base interactions energy: -172.171 where: short stacking energy: -108.145 Base-Backbone interact. energy: -0.327 local terms energy: -111.032018 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -290.845369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.845369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.854746 (E_RNA) where: Base-Base interactions energy: -184.964 where: short stacking energy: -103.901 Base-Backbone interact. energy: -0.793 local terms energy: -105.097735 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -32.676 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: 322 Temperature: 1.000000 Total energy: -251.405122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.405122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.430079 (E_RNA) where: Base-Base interactions energy: -151.055 where: short stacking energy: -87.064 Base-Backbone interact. energy: -0.016 local terms energy: -100.359899 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -22.764 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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -237.522878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.522878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.897614 (E_RNA) where: Base-Base interactions energy: -135.277 where: short stacking energy: -77.213 Base-Backbone interact. energy: -0.076 local terms energy: -102.544868 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -21.518 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: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -223.947955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.947955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.187600 (E_RNA) where: Base-Base interactions energy: -139.466 where: short stacking energy: -83.365 Base-Backbone interact. energy: -0.188 local terms energy: -84.533547 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -17.936 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -214.543405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.543405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.576668 (E_RNA) where: Base-Base interactions energy: -133.818 where: short stacking energy: -70.602 Base-Backbone interact. energy: -0.699 local terms energy: -80.059894 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -13.921 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: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -192.434629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.434629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.445811 (E_RNA) where: Base-Base interactions energy: -108.003 where: short stacking energy: -51.727 Base-Backbone interact. energy: 0.316 local terms energy: -84.759289 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -7.373 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: 322 Temperature: 1.250000 Total energy: -190.604748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.604748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.754043 (E_RNA) where: Base-Base interactions energy: -107.916 where: short stacking energy: -50.552 Base-Backbone interact. energy: 2.931 local terms energy: -85.769074 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -9.236 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: 322 Temperature: 1.300000 Total energy: -193.912249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.912249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.931971 (E_RNA) where: Base-Base interactions energy: -114.601 where: short stacking energy: -60.321 Base-Backbone interact. energy: 0.535 local terms energy: -79.866090 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -19.459 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: 322 Temperature: 1.350000 Total energy: -178.568602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.568602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.635607 (E_RNA) where: Base-Base interactions energy: -103.461 where: short stacking energy: -44.786 Base-Backbone interact. energy: -0.126 local terms energy: -75.048089 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -11.406 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: 323 Temperature: 0.900000 Total energy: -278.881443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.881443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.945750 (E_RNA) where: Base-Base interactions energy: -169.427 where: short stacking energy: -88.362 Base-Backbone interact. energy: 0.135 local terms energy: -109.653890 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -266.470964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.470964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.643012 (E_RNA) where: Base-Base interactions energy: -170.052 where: short stacking energy: -93.040 Base-Backbone interact. energy: -0.069 local terms energy: -96.521918 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -23.561 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: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -257.313810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.313810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.429748 (E_RNA) where: Base-Base interactions energy: -159.799 where: short stacking energy: -91.835 Base-Backbone interact. energy: -0.172 local terms energy: -97.458238 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -26.482 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: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -244.943959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.943959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.948759 (E_RNA) where: Base-Base interactions energy: -151.900 where: short stacking energy: -90.893 Base-Backbone interact. energy: -0.180 local terms energy: -92.869497 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -26.366 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: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -221.788884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.788884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.893720 (E_RNA) where: Base-Base interactions energy: -131.835 where: short stacking energy: -67.281 Base-Backbone interact. energy: -0.114 local terms energy: -89.944678 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -17.374 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: 323 Temperature: 1.150000 Total energy: -209.297311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.297311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.687330 (E_RNA) where: Base-Base interactions energy: -121.131 where: short stacking energy: -63.557 Base-Backbone interact. energy: -0.114 local terms energy: -88.442788 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -15.019 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: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -210.839607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.839607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.985372 (E_RNA) where: Base-Base interactions energy: -134.110 where: short stacking energy: -57.230 Base-Backbone interact. energy: -1.183 local terms energy: -75.691863 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -190.683771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.683771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.698307 (E_RNA) where: Base-Base interactions energy: -113.867 where: short stacking energy: -51.378 Base-Backbone interact. energy: -1.744 local terms energy: -75.086917 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -180.131577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.131577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.277512 (E_RNA) where: Base-Base interactions energy: -96.016 where: short stacking energy: -42.759 Base-Backbone interact. energy: -0.411 local terms energy: -83.850103 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -16.159 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: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -191.976083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.976083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.588801 (E_RNA) where: Base-Base interactions energy: -110.263 where: short stacking energy: -48.939 Base-Backbone interact. energy: -0.234 local terms energy: -82.092679 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -284.087122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.087122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.131053 (E_RNA) where: Base-Base interactions energy: -176.735 where: short stacking energy: -97.709 Base-Backbone interact. energy: -0.005 local terms energy: -107.390589 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -250.838272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.838272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.861438 (E_RNA) where: Base-Base interactions energy: -156.601 where: short stacking energy: -92.080 Base-Backbone interact. energy: -0.022 local terms energy: -94.238937 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -25.544 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -275.812037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.812037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.833620 (E_RNA) where: Base-Base interactions energy: -168.785 where: short stacking energy: -97.860 Base-Backbone interact. energy: -0.029 local terms energy: -107.019431 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -30.561 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: 324 Temperature: 1.050000 Total energy: -247.003370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.003370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.073595 (E_RNA) where: Base-Base interactions energy: -152.026 where: short stacking energy: -80.578 Base-Backbone interact. energy: -0.020 local terms energy: -95.027241 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -17.715 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: 324 Temperature: 1.100000 Total energy: -219.252001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.252001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.297690 (E_RNA) where: Base-Base interactions energy: -137.797 where: short stacking energy: -77.834 Base-Backbone interact. energy: -0.178 local terms energy: -81.322890 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -17.293 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: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -208.207739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.207739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.505684 (E_RNA) where: Base-Base interactions energy: -117.055 where: short stacking energy: -63.627 Base-Backbone interact. energy: -0.068 local terms energy: -91.382538 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -209.872865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.872865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.159819 (E_RNA) where: Base-Base interactions energy: -117.428 where: short stacking energy: -66.243 Base-Backbone interact. energy: 0.292 local terms energy: -93.023838 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -199.944379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.944379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.944379 (E_RNA) where: Base-Base interactions energy: -115.221 where: short stacking energy: -55.632 Base-Backbone interact. energy: -0.034 local terms energy: -84.689356 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -9.643 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -176.321753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.321753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.697444 (E_RNA) where: Base-Base interactions energy: -106.531 where: short stacking energy: -53.986 Base-Backbone interact. energy: -0.080 local terms energy: -70.086751 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -8.783 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: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -191.470222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.470222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.549132 (E_RNA) where: Base-Base interactions energy: -122.757 where: short stacking energy: -55.046 Base-Backbone interact. energy: 0.125 local terms energy: -68.917447 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -276.537082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.537082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.551832 (E_RNA) where: Base-Base interactions energy: -170.066 where: short stacking energy: -100.764 Base-Backbone interact. energy: 0.614 local terms energy: -107.100089 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -274.810987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.810987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.027311 (E_RNA) where: Base-Base interactions energy: -166.619 where: short stacking energy: -102.593 Base-Backbone interact. energy: -0.082 local terms energy: -108.326111 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -267.786416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.786416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.786416 (E_RNA) where: Base-Base interactions energy: -161.618 where: short stacking energy: -92.780 Base-Backbone interact. energy: -0.550 local terms energy: -105.618005 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -26.965 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -227.958002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.958002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.013344 (E_RNA) where: Base-Base interactions energy: -136.478 where: short stacking energy: -74.674 Base-Backbone interact. energy: -0.142 local terms energy: -91.393803 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -231.338180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.338180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.338180 (E_RNA) where: Base-Base interactions energy: -143.246 where: short stacking energy: -70.778 Base-Backbone interact. energy: -1.223 local terms energy: -86.869284 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -18.782 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: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -221.345333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.345333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.472974 (E_RNA) where: Base-Base interactions energy: -138.407 where: short stacking energy: -63.206 Base-Backbone interact. energy: -0.390 local terms energy: -82.675575 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -14.492 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: 325 Temperature: 1.200000 Total energy: -209.186602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.186602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.344182 (E_RNA) where: Base-Base interactions energy: -124.927 where: short stacking energy: -71.935 Base-Backbone interact. energy: 1.008 local terms energy: -85.425870 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -17.683 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: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -189.666730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.666730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.666730 (E_RNA) where: Base-Base interactions energy: -111.926 where: short stacking energy: -57.777 Base-Backbone interact. energy: -0.270 local terms energy: -77.470885 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -16.040 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: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -172.905575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.905575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.318318 (E_RNA) where: Base-Base interactions energy: -105.338 where: short stacking energy: -51.839 Base-Backbone interact. energy: 0.654 local terms energy: -70.633939 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 2.413 (S_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: 325 Temperature: 1.350000 Total energy: -171.342665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.342665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.388496 (E_RNA) where: Base-Base interactions energy: -102.220 where: short stacking energy: -42.643 Base-Backbone interact. energy: -0.367 local terms energy: -68.801478 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -5.968 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: 326 Temperature: 0.900000 Total energy: -277.566009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.566009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.702027 (E_RNA) where: Base-Base interactions energy: -164.101 where: short stacking energy: -99.080 Base-Backbone interact. energy: -0.081 local terms energy: -113.519967 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -265.915794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.915794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.926109 (E_RNA) where: Base-Base interactions energy: -162.378 where: short stacking energy: -87.030 Base-Backbone interact. energy: -0.056 local terms energy: -103.492047 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -23.784 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: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -258.791078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.791078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.791078 (E_RNA) where: Base-Base interactions energy: -155.213 where: short stacking energy: -89.245 Base-Backbone interact. energy: -0.089 local terms energy: -103.488147 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -26.278 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: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -232.474777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.474777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.592672 (E_RNA) where: Base-Base interactions energy: -138.859 where: short stacking energy: -73.229 Base-Backbone interact. energy: 0.744 local terms energy: -94.477285 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -215.947676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.947676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.163221 (E_RNA) where: Base-Base interactions energy: -128.808 where: short stacking energy: -62.755 Base-Backbone interact. energy: -0.261 local terms energy: -87.094242 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -10.876 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: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -215.555335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.555335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.640171 (E_RNA) where: Base-Base interactions energy: -129.633 where: short stacking energy: -73.859 Base-Backbone interact. energy: -0.358 local terms energy: -85.649171 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -16.863 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: 326 Temperature: 1.200000 Total energy: -213.534286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.534286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.688600 (E_RNA) where: Base-Base interactions energy: -126.120 where: short stacking energy: -69.536 Base-Backbone interact. energy: -0.125 local terms energy: -87.443530 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -15.691 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -179.675224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.675224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.534044 (E_RNA) where: Base-Base interactions energy: -117.893 where: short stacking energy: -62.885 Base-Backbone interact. energy: -0.921 local terms energy: -62.719978 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -167.358177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.358177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.519401 (E_RNA) where: Base-Base interactions energy: -96.575 where: short stacking energy: -48.421 Base-Backbone interact. energy: -2.381 local terms energy: -68.564146 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -12.958 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: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -166.720137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.720137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.637520 (E_RNA) where: Base-Base interactions energy: -97.499 where: short stacking energy: -48.710 Base-Backbone interact. energy: -0.477 local terms energy: -71.661499 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -9.996 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -273.331520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.331520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.580980 (E_RNA) where: Base-Base interactions energy: -164.480 where: short stacking energy: -96.462 Base-Backbone interact. energy: -0.067 local terms energy: -109.034005 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -261.760974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.760974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.760974 (E_RNA) where: Base-Base interactions energy: -158.147 where: short stacking energy: -93.926 Base-Backbone interact. energy: -0.015 local terms energy: -103.598890 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -23.493 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: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -259.669832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.669832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.720029 (E_RNA) where: Base-Base interactions energy: -159.350 where: short stacking energy: -92.085 Base-Backbone interact. energy: -0.113 local terms energy: -100.257024 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -217.490697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.490697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.147054 (E_RNA) where: Base-Base interactions energy: -127.062 where: short stacking energy: -76.364 Base-Backbone interact. energy: -0.178 local terms energy: -93.907263 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -226.246544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.246544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.286599 (E_RNA) where: Base-Base interactions energy: -134.490 where: short stacking energy: -71.141 Base-Backbone interact. energy: -0.393 local terms energy: -91.403713 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -14.798 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: 327 Temperature: 1.150000 Total energy: -237.849275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.849275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.849275 (E_RNA) where: Base-Base interactions energy: -148.986 where: short stacking energy: -67.658 Base-Backbone interact. energy: -0.572 local terms energy: -88.291454 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -23.517 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: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -191.712922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.712922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.773557 (E_RNA) where: Base-Base interactions energy: -108.135 where: short stacking energy: -55.374 Base-Backbone interact. energy: -0.159 local terms energy: -83.479824 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -179.179315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.179315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.413402 (E_RNA) where: Base-Base interactions energy: -111.121 where: short stacking energy: -46.890 Base-Backbone interact. energy: -0.453 local terms energy: -67.839413 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -173.582114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.582114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.211497 (E_RNA) where: Base-Base interactions energy: -98.188 where: short stacking energy: -50.832 Base-Backbone interact. energy: -0.285 local terms energy: -77.738023 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 2.629 (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: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -142.818679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.818679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.675487 (E_RNA) where: Base-Base interactions energy: -82.922 where: short stacking energy: -29.234 Base-Backbone interact. energy: -0.365 local terms energy: -60.388269 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: 3.761 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -288.349524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.349524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.349524 (E_RNA) where: Base-Base interactions energy: -178.155 where: short stacking energy: -106.994 Base-Backbone interact. energy: -0.002 local terms energy: -110.191747 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -30.347 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: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -271.671502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.671502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.716968 (E_RNA) where: Base-Base interactions energy: -174.833 where: short stacking energy: -97.044 Base-Backbone interact. energy: 0.356 local terms energy: -97.239529 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -254.664473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.664473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.738701 (E_RNA) where: Base-Base interactions energy: -151.758 where: short stacking energy: -84.413 Base-Backbone interact. energy: -0.178 local terms energy: -102.802531 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -22.406 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: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -222.943921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.943921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.973440 (E_RNA) where: Base-Base interactions energy: -140.846 where: short stacking energy: -79.050 Base-Backbone interact. energy: -0.038 local terms energy: -85.089123 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 3.030 (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: 328 Temperature: 1.100000 Total energy: -220.614976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.614976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.835969 (E_RNA) where: Base-Base interactions energy: -141.587 where: short stacking energy: -85.998 Base-Backbone interact. energy: -0.041 local terms energy: -79.207787 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -195.768125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.768125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.862154 (E_RNA) where: Base-Base interactions energy: -122.036 where: short stacking energy: -57.731 Base-Backbone interact. energy: -0.434 local terms energy: -73.392439 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -11.409 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -203.124549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.124549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.341004 (E_RNA) where: Base-Base interactions energy: -128.330 where: short stacking energy: -68.095 Base-Backbone interact. energy: -0.144 local terms energy: -74.866594 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -15.658 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: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -206.798731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.798731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.331372 (E_RNA) where: Base-Base interactions energy: -122.972 where: short stacking energy: -63.634 Base-Backbone interact. energy: 0.125 local terms energy: -84.484506 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -192.369064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.369064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.051130 (E_RNA) where: Base-Base interactions energy: -116.413 where: short stacking energy: -59.711 Base-Backbone interact. energy: -1.034 local terms energy: -78.604079 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -12.981 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -155.637368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.637368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.057790 (E_RNA) where: Base-Base interactions energy: -84.057 where: short stacking energy: -38.478 Base-Backbone interact. energy: -0.429 local terms energy: -71.571793 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -282.413689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.413689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.528169 (E_RNA) where: Base-Base interactions energy: -175.245 where: short stacking energy: -104.503 Base-Backbone interact. energy: -0.001 local terms energy: -107.282167 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -31.205 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: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -281.583060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.583060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.650216 (E_RNA) where: Base-Base interactions energy: -174.843 where: short stacking energy: -101.015 Base-Backbone interact. energy: -0.009 local terms energy: -106.797821 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -31.173 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: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -246.038660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.038660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.295296 (E_RNA) where: Base-Base interactions energy: -150.292 where: short stacking energy: -82.893 Base-Backbone interact. energy: -0.214 local terms energy: -95.789349 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -254.976184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.976184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.983645 (E_RNA) where: Base-Base interactions energy: -161.880 where: short stacking energy: -85.171 Base-Backbone interact. energy: -0.024 local terms energy: -93.079663 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -19.698 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: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -218.827138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.827138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.278337 (E_RNA) where: Base-Base interactions energy: -125.229 where: short stacking energy: -69.227 Base-Backbone interact. energy: -0.445 local terms energy: -94.604546 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -206.122359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.122359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.444769 (E_RNA) where: Base-Base interactions energy: -126.483 where: short stacking energy: -58.286 Base-Backbone interact. energy: -0.962 local terms energy: -78.999691 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -14.388 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: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -214.379643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.379643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.808624 (E_RNA) where: Base-Base interactions energy: -129.667 where: short stacking energy: -78.878 Base-Backbone interact. energy: -0.441 local terms energy: -84.700539 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -184.585285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.585285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.414011 (E_RNA) where: Base-Base interactions energy: -117.083 where: short stacking energy: -54.617 Base-Backbone interact. energy: -0.161 local terms energy: -69.170468 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -10.117 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -199.879675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.879675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.061198 (E_RNA) where: Base-Base interactions energy: -121.078 where: short stacking energy: -67.142 Base-Backbone interact. energy: 0.491 local terms energy: -79.474936 where: bonds (distance) C4'-P energy: -9.384 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -18.337 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: 329 Temperature: 1.350000 Total energy: -167.176260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.176260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.454405 (E_RNA) where: Base-Base interactions energy: -102.792 where: short stacking energy: -52.053 Base-Backbone interact. energy: 5.328 local terms energy: -69.990239 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -2.817 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -284.144357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.144357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.189591 (E_RNA) where: Base-Base interactions energy: -175.775 where: short stacking energy: -99.289 Base-Backbone interact. energy: -0.034 local terms energy: -108.381096 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -25.125 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: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -256.174044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.174044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.190866 (E_RNA) where: Base-Base interactions energy: -152.843 where: short stacking energy: -90.950 Base-Backbone interact. energy: -0.003 local terms energy: -103.344781 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -253.984857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.984857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.058140 (E_RNA) where: Base-Base interactions energy: -162.328 where: short stacking energy: -85.729 Base-Backbone interact. energy: -0.445 local terms energy: -91.285411 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -251.071077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.071077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.100106 (E_RNA) where: Base-Base interactions energy: -149.664 where: short stacking energy: -86.751 Base-Backbone interact. energy: -0.091 local terms energy: -101.345803 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -223.343634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.343634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.383920 (E_RNA) where: Base-Base interactions energy: -131.233 where: short stacking energy: -65.665 Base-Backbone interact. energy: -1.085 local terms energy: -91.065950 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -16.528 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -202.304177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.304177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.801039 (E_RNA) where: Base-Base interactions energy: -117.760 where: short stacking energy: -61.827 Base-Backbone interact. energy: -0.239 local terms energy: -87.802002 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -205.228111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.228111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.340589 (E_RNA) where: Base-Base interactions energy: -117.155 where: short stacking energy: -55.732 Base-Backbone interact. energy: -0.165 local terms energy: -88.020287 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -14.119 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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -189.084515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.084515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.880440 (E_RNA) where: Base-Base interactions energy: -109.995 where: short stacking energy: -59.103 Base-Backbone interact. energy: -0.150 local terms energy: -81.735399 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -165.120002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.120002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.260635 (E_RNA) where: Base-Base interactions energy: -91.134 where: short stacking energy: -42.055 Base-Backbone interact. energy: -0.339 local terms energy: -73.788024 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -4.081 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: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -184.655087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.655087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.670227 (E_RNA) where: Base-Base interactions energy: -104.750 where: short stacking energy: -48.288 Base-Backbone interact. energy: -0.025 local terms energy: -79.895207 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -9.979 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: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -293.238668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.238668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.259219 (E_RNA) where: Base-Base interactions energy: -176.983 where: short stacking energy: -107.550 Base-Backbone interact. energy: -0.495 local terms energy: -115.781747 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -31.358 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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -272.268160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.268160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.279851 (E_RNA) where: Base-Base interactions energy: -160.158 where: short stacking energy: -92.913 Base-Backbone interact. energy: -0.311 local terms energy: -111.810767 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -30.414 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: 331 Temperature: 1.000000 Total energy: -274.864563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.864563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.886405 (E_RNA) where: Base-Base interactions energy: -175.284 where: short stacking energy: -96.311 Base-Backbone interact. energy: -0.033 local terms energy: -99.568928 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -25.301 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: 331 Temperature: 1.050000 Total energy: -223.775268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.775268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.834739 (E_RNA) where: Base-Base interactions energy: -141.203 where: short stacking energy: -81.450 Base-Backbone interact. energy: -0.214 local terms energy: -82.418133 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -18.292 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: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -231.937384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.937384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.045323 (E_RNA) where: Base-Base interactions energy: -139.804 where: short stacking energy: -81.021 Base-Backbone interact. energy: -0.070 local terms energy: -92.170512 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -21.428 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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -227.021218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.021218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.066842 (E_RNA) where: Base-Base interactions energy: -138.852 where: short stacking energy: -71.560 Base-Backbone interact. energy: -0.144 local terms energy: -88.071660 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -18.104 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: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -197.944265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.944265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.460763 (E_RNA) where: Base-Base interactions energy: -105.336 where: short stacking energy: -57.456 Base-Backbone interact. energy: -0.356 local terms energy: -94.769248 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -189.850100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.850100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.364248 (E_RNA) where: Base-Base interactions energy: -108.278 where: short stacking energy: -53.813 Base-Backbone interact. energy: 0.056 local terms energy: -84.142075 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -182.222847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.222847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.331140 (E_RNA) where: Base-Base interactions energy: -101.743 where: short stacking energy: -50.235 Base-Backbone interact. energy: 1.016 local terms energy: -81.603282 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -182.664022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.664022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.667074 (E_RNA) where: Base-Base interactions energy: -101.756 where: short stacking energy: -46.503 Base-Backbone interact. energy: -0.070 local terms energy: -80.841917 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -6.456 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: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -303.018844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.018844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.044105 (E_RNA) where: Base-Base interactions energy: -192.088 where: short stacking energy: -105.957 Base-Backbone interact. energy: -0.007 local terms energy: -110.949078 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -31.233 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: 332 Temperature: 0.950000 Total energy: -257.143017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.143017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.143017 (E_RNA) where: Base-Base interactions energy: -161.914 where: short stacking energy: -85.004 Base-Backbone interact. energy: -0.155 local terms energy: -95.074757 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -22.376 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -262.043829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.043829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.043829 (E_RNA) where: Base-Base interactions energy: -153.351 where: short stacking energy: -83.001 Base-Backbone interact. energy: -0.063 local terms energy: -108.629943 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -27.303 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: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -243.970177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.970177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.970177 (E_RNA) where: Base-Base interactions energy: -153.031 where: short stacking energy: -85.642 Base-Backbone interact. energy: -0.378 local terms energy: -90.560496 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -18.572 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: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -225.680573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.680573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.739479 (E_RNA) where: Base-Base interactions energy: -137.529 where: short stacking energy: -64.191 Base-Backbone interact. energy: -0.255 local terms energy: -87.955927 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -12.735 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: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -218.701164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.701164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.879992 (E_RNA) where: Base-Base interactions energy: -134.611 where: short stacking energy: -70.767 Base-Backbone interact. energy: 0.108 local terms energy: -84.377646 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -196.408839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.408839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.608216 (E_RNA) where: Base-Base interactions energy: -111.947 where: short stacking energy: -64.019 Base-Backbone interact. energy: -0.065 local terms energy: -87.595991 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -16.276 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -200.844767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.844767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.407018 (E_RNA) where: Base-Base interactions energy: -133.785 where: short stacking energy: -68.245 Base-Backbone interact. energy: -0.135 local terms energy: -69.486254 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -10.123 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: -17.759 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -175.796613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.796613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.042043 (E_RNA) where: Base-Base interactions energy: -111.467 where: short stacking energy: -56.256 Base-Backbone interact. energy: -1.018 local terms energy: -63.556793 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -10.648 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: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -180.283839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.283839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.290260 (E_RNA) where: Base-Base interactions energy: -103.872 where: short stacking energy: -51.378 Base-Backbone interact. energy: -0.095 local terms energy: -76.324167 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -8.935 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: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -277.964928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.964928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.008791 (E_RNA) where: Base-Base interactions energy: -171.488 where: short stacking energy: -96.083 Base-Backbone interact. energy: 0.307 local terms energy: -106.826830 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -263.299131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.299131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.310856 (E_RNA) where: Base-Base interactions energy: -159.375 where: short stacking energy: -88.384 Base-Backbone interact. energy: -0.449 local terms energy: -103.486461 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -22.165 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -243.836783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.836783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.867345 (E_RNA) where: Base-Base interactions energy: -151.612 where: short stacking energy: -81.633 Base-Backbone interact. energy: -0.032 local terms energy: -92.223254 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -25.941 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: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -232.569409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.569409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.593532 (E_RNA) where: Base-Base interactions energy: -133.555 where: short stacking energy: -76.806 Base-Backbone interact. energy: -0.003 local terms energy: -99.036159 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -240.350912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.350912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.414736 (E_RNA) where: Base-Base interactions energy: -146.884 where: short stacking energy: -80.805 Base-Backbone interact. energy: 0.632 local terms energy: -94.163525 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -239.939903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.939903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.075818 (E_RNA) where: Base-Base interactions energy: -141.577 where: short stacking energy: -79.323 Base-Backbone interact. energy: -0.415 local terms energy: -98.083831 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -201.144469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.144469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.297538 (E_RNA) where: Base-Base interactions energy: -114.270 where: short stacking energy: -62.626 Base-Backbone interact. energy: -0.071 local terms energy: -89.956051 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -183.820114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.820114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.211827 (E_RNA) where: Base-Base interactions energy: -108.885 where: short stacking energy: -47.831 Base-Backbone interact. energy: 0.530 local terms energy: -75.856884 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -182.988986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.988986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.869854 (E_RNA) where: Base-Base interactions energy: -108.512 where: short stacking energy: -51.102 Base-Backbone interact. energy: -0.736 local terms energy: -76.622518 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -10.312 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -16.076 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -184.050004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.050004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.062621 (E_RNA) where: Base-Base interactions energy: -114.616 where: short stacking energy: -69.838 Base-Backbone interact. energy: 3.766 local terms energy: -73.212946 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -18.388 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: 334 Temperature: 0.900000 Total energy: -286.632494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.632494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.851148 (E_RNA) where: Base-Base interactions energy: -171.658 where: short stacking energy: -87.663 Base-Backbone interact. energy: -0.055 local terms energy: -115.138389 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -271.560828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.560828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.634066 (E_RNA) where: Base-Base interactions energy: -167.683 where: short stacking energy: -90.622 Base-Backbone interact. energy: -0.003 local terms energy: -103.948171 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -27.814 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: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -254.376510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.376510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.577568 (E_RNA) where: Base-Base interactions energy: -155.382 where: short stacking energy: -94.476 Base-Backbone interact. energy: -0.030 local terms energy: -99.165224 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -27.117 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: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -234.441223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.441223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.447089 (E_RNA) where: Base-Base interactions energy: -137.626 where: short stacking energy: -83.337 Base-Backbone interact. energy: -1.106 local terms energy: -95.715427 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -18.090 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: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -244.364200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.364200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.366538 (E_RNA) where: Base-Base interactions energy: -145.794 where: short stacking energy: -71.567 Base-Backbone interact. energy: -0.090 local terms energy: -98.482672 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -21.647 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: 334 Temperature: 1.150000 Total energy: -214.911339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.911339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.282746 (E_RNA) where: Base-Base interactions energy: -129.144 where: short stacking energy: -72.583 Base-Backbone interact. energy: -0.379 local terms energy: -85.759411 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -211.407178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.407178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.640717 (E_RNA) where: Base-Base interactions energy: -126.270 where: short stacking energy: -57.875 Base-Backbone interact. energy: -0.025 local terms energy: -85.345932 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -198.977849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.977849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.118400 (E_RNA) where: Base-Base interactions energy: -123.256 where: short stacking energy: -70.259 Base-Backbone interact. energy: 0.668 local terms energy: -78.529893 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -12.080 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -177.934197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.934197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.775075 (E_RNA) where: Base-Base interactions energy: -101.980 where: short stacking energy: -51.826 Base-Backbone interact. energy: -0.426 local terms energy: -78.369049 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -8.942 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -171.735088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.735088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.466224 (E_RNA) where: Base-Base interactions energy: -99.128 where: short stacking energy: -43.160 Base-Backbone interact. energy: 0.468 local terms energy: -75.806051 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -9.565 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. 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: -298.465204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.465204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.472176 (E_RNA) where: Base-Base interactions energy: -188.860 where: short stacking energy: -104.399 Base-Backbone interact. energy: -0.103 local terms energy: -109.509508 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -29.282 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: 335 Temperature: 0.950000 Total energy: -258.730383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.730383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.730383 (E_RNA) where: Base-Base interactions energy: -154.660 where: short stacking energy: -86.207 Base-Backbone interact. energy: -0.709 local terms energy: -103.361518 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -26.903 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: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -254.736897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.736897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.756140 (E_RNA) where: Base-Base interactions energy: -147.627 where: short stacking energy: -82.884 Base-Backbone interact. energy: -0.677 local terms energy: -106.451873 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -24.336 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: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -237.376925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.376925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.707747 (E_RNA) where: Base-Base interactions energy: -137.184 where: short stacking energy: -76.473 Base-Backbone interact. energy: -0.656 local terms energy: -99.867677 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -211.146181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.146181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.200232 (E_RNA) where: Base-Base interactions energy: -122.050 where: short stacking energy: -62.111 Base-Backbone interact. energy: -0.826 local terms energy: -88.324077 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -15.409 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: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -216.905248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.905248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.918116 (E_RNA) where: Base-Base interactions energy: -136.694 where: short stacking energy: -72.956 Base-Backbone interact. energy: -0.209 local terms energy: -80.014869 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -17.659 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: 335 Temperature: 1.200000 Total energy: -211.532572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.532572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.560091 (E_RNA) where: Base-Base interactions energy: -127.822 where: short stacking energy: -62.546 Base-Backbone interact. energy: -0.041 local terms energy: -83.696456 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -17.924 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: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -186.018762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.018762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.271222 (E_RNA) where: Base-Base interactions energy: -120.807 where: short stacking energy: -65.591 Base-Backbone interact. energy: -0.286 local terms energy: -67.178488 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -181.926543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.926543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.230693 (E_RNA) where: Base-Base interactions energy: -111.794 where: short stacking energy: -56.368 Base-Backbone interact. energy: 1.287 local terms energy: -71.724153 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -12.904 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -180.403434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.403434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.456174 (E_RNA) where: Base-Base interactions energy: -103.125 where: short stacking energy: -48.154 Base-Backbone interact. energy: 0.441 local terms energy: -77.772741 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -8.774 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: 336 Temperature: 0.900000 Total energy: -280.942837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.942837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.041823 (E_RNA) where: Base-Base interactions energy: -185.137 where: short stacking energy: -99.032 Base-Backbone interact. energy: -0.008 local terms energy: -95.896827 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -263.505148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.505148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.533887 (E_RNA) where: Base-Base interactions energy: -160.577 where: short stacking energy: -91.439 Base-Backbone interact. energy: -0.149 local terms energy: -102.808242 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -25.428 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: 336 Temperature: 1.000000 Total energy: -233.219803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.219803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.542978 (E_RNA) where: Base-Base interactions energy: -132.911 where: short stacking energy: -71.281 Base-Backbone interact. energy: -1.048 local terms energy: -99.584266 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -20.042 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: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -238.595592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.595592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.595592 (E_RNA) where: Base-Base interactions energy: -140.555 where: short stacking energy: -71.264 Base-Backbone interact. energy: -0.896 local terms energy: -97.144753 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -229.840906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.840906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.869986 (E_RNA) where: Base-Base interactions energy: -135.775 where: short stacking energy: -80.597 Base-Backbone interact. energy: -0.165 local terms energy: -93.929315 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -24.367 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: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -228.001428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.001428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.145605 (E_RNA) where: Base-Base interactions energy: -141.758 where: short stacking energy: -73.427 Base-Backbone interact. energy: 0.458 local terms energy: -86.846149 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -19.901 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: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -181.138542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.138542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.202621 (E_RNA) where: Base-Base interactions energy: -102.957 where: short stacking energy: -48.813 Base-Backbone interact. energy: -0.325 local terms energy: -80.919862 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -199.549068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.549068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.512373 (E_RNA) where: Base-Base interactions energy: -117.083 where: short stacking energy: -57.758 Base-Backbone interact. energy: -0.314 local terms energy: -84.115827 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 1.963 (S_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: -189.951465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.951465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.962999 (E_RNA) where: Base-Base interactions energy: -111.901 where: short stacking energy: -51.179 Base-Backbone interact. energy: -0.061 local terms energy: -78.001110 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -170.016568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.016568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.067842 (E_RNA) where: Base-Base interactions energy: -97.956 where: short stacking energy: -44.764 Base-Backbone interact. energy: -0.322 local terms energy: -71.789099 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -283.479845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.479845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.513284 (E_RNA) where: Base-Base interactions energy: -181.200 where: short stacking energy: -100.015 Base-Backbone interact. energy: -0.009 local terms energy: -102.304670 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -25.825 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -262.678109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.678109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.710163 (E_RNA) where: Base-Base interactions energy: -160.338 where: short stacking energy: -93.433 Base-Backbone interact. energy: -0.033 local terms energy: -102.339222 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -25.993 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: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -261.717220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.717220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.742748 (E_RNA) where: Base-Base interactions energy: -171.513 where: short stacking energy: -93.615 Base-Backbone interact. energy: -0.015 local terms energy: -90.214605 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -26.190 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: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -253.303196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.303196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.657642 (E_RNA) where: Base-Base interactions energy: -154.778 where: short stacking energy: -83.981 Base-Backbone interact. energy: -0.022 local terms energy: -98.857223 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -225.573769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.573769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.713022 (E_RNA) where: Base-Base interactions energy: -145.399 where: short stacking energy: -69.828 Base-Backbone interact. energy: -0.540 local terms energy: -81.774528 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -236.679275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.679275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.769369 (E_RNA) where: Base-Base interactions energy: -149.893 where: short stacking energy: -85.402 Base-Backbone interact. energy: -0.040 local terms energy: -86.835959 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -197.684388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.684388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.459965 (E_RNA) where: Base-Base interactions energy: -117.266 where: short stacking energy: -56.715 Base-Backbone interact. energy: -0.050 local terms energy: -82.143553 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -4.629 tors. eta vs tors. theta energy: -13.194 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -182.242739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.242739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.377158 (E_RNA) where: Base-Base interactions energy: -106.346 where: short stacking energy: -53.641 Base-Backbone interact. energy: -0.234 local terms energy: -75.796552 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -212.075683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.075683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.138468 (E_RNA) where: Base-Base interactions energy: -118.638 where: short stacking energy: -60.956 Base-Backbone interact. energy: -0.800 local terms energy: -92.700602 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -168.536610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.536610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.712715 (E_RNA) where: Base-Base interactions energy: -96.323 where: short stacking energy: -45.850 Base-Backbone interact. energy: -0.418 local terms energy: -71.971700 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -4.205 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -271.686833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.686833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.686833 (E_RNA) where: Base-Base interactions energy: -160.511 where: short stacking energy: -87.195 Base-Backbone interact. energy: -0.121 local terms energy: -111.054193 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -29.227 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: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -269.318662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.318662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.336724 (E_RNA) where: Base-Base interactions energy: -167.318 where: short stacking energy: -95.685 Base-Backbone interact. energy: -0.480 local terms energy: -101.538463 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -24.848 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: 338 Temperature: 1.000000 Total energy: -274.372528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.372528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.648485 (E_RNA) where: Base-Base interactions energy: -166.287 where: short stacking energy: -99.336 Base-Backbone interact. energy: -0.111 local terms energy: -108.249907 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -236.711630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.711630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.777407 (E_RNA) where: Base-Base interactions energy: -138.667 where: short stacking energy: -70.503 Base-Backbone interact. energy: -0.038 local terms energy: -98.072563 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -235.565213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.565213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.565213 (E_RNA) where: Base-Base interactions energy: -145.888 where: short stacking energy: -70.991 Base-Backbone interact. energy: -0.231 local terms energy: -89.446810 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -18.191 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: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -207.790022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.790022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.069205 (E_RNA) where: Base-Base interactions energy: -113.905 where: short stacking energy: -60.938 Base-Backbone interact. energy: -0.085 local terms energy: -94.079816 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -11.699 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -189.703603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.703603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.067190 (E_RNA) where: Base-Base interactions energy: -121.741 where: short stacking energy: -56.314 Base-Backbone interact. energy: -0.097 local terms energy: -71.228825 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -10.789 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. 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: -197.428464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.428464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.506195 (E_RNA) where: Base-Base interactions energy: -116.055 where: short stacking energy: -58.439 Base-Backbone interact. energy: -0.022 local terms energy: -81.428554 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -186.275573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.275573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.591665 (E_RNA) where: Base-Base interactions energy: -112.823 where: short stacking energy: -43.605 Base-Backbone interact. energy: -1.088 local terms energy: -72.680475 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -8.505 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -191.363790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.363790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.848440 (E_RNA) where: Base-Base interactions energy: -100.648 where: short stacking energy: -47.652 Base-Backbone interact. energy: -0.110 local terms energy: -91.089997 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -278.901568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.901568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.959669 (E_RNA) where: Base-Base interactions energy: -167.326 where: short stacking energy: -99.181 Base-Backbone interact. energy: -0.026 local terms energy: -111.607787 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -30.996 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: 339 Temperature: 0.950000 Total energy: -267.215686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.215686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.248158 (E_RNA) where: Base-Base interactions energy: -169.631 where: short stacking energy: -99.755 Base-Backbone interact. energy: -0.009 local terms energy: -97.608209 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -29.835 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: 339 Temperature: 1.000000 Total energy: -256.220454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.220454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.429170 (E_RNA) where: Base-Base interactions energy: -156.909 where: short stacking energy: -83.997 Base-Backbone interact. energy: -0.530 local terms energy: -98.990593 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -25.491 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: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -254.622509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.622509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.773548 (E_RNA) where: Base-Base interactions energy: -147.156 where: short stacking energy: -81.451 Base-Backbone interact. energy: -0.479 local terms energy: -107.138313 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -24.421 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: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -231.424182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.424182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.507998 (E_RNA) where: Base-Base interactions energy: -140.596 where: short stacking energy: -82.358 Base-Backbone interact. energy: -0.252 local terms energy: -90.659590 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -23.342 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: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -204.162272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.162272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.162272 (E_RNA) where: Base-Base interactions energy: -129.003 where: short stacking energy: -63.041 Base-Backbone interact. energy: -0.167 local terms energy: -74.991342 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -9.328 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: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -199.982238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.982238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.982238 (E_RNA) where: Base-Base interactions energy: -118.047 where: short stacking energy: -60.169 Base-Backbone interact. energy: -0.128 local terms energy: -81.807822 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -7.579 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: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -202.786712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.786712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.786712 (E_RNA) where: Base-Base interactions energy: -119.933 where: short stacking energy: -59.718 Base-Backbone interact. energy: -0.138 local terms energy: -82.715299 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -18.043 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: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -200.402268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.402268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.665654 (E_RNA) where: Base-Base interactions energy: -124.342 where: short stacking energy: -57.908 Base-Backbone interact. energy: -0.067 local terms energy: -76.257391 where: bonds (distance) C4'-P energy: -7.972 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -179.278550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.278550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.330423 (E_RNA) where: Base-Base interactions energy: -103.429 where: short stacking energy: -49.053 Base-Backbone interact. energy: -1.380 local terms energy: -74.520854 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -13.056 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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -290.940348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.940348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.000306 (E_RNA) where: Base-Base interactions energy: -185.325 where: short stacking energy: -113.629 Base-Backbone interact. energy: -0.002 local terms energy: -105.673777 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -27.681 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: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -281.179563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.179563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.278438 (E_RNA) where: Base-Base interactions energy: -165.165 where: short stacking energy: -94.194 Base-Backbone interact. energy: -0.325 local terms energy: -115.788718 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -272.641412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.641412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.641864 (E_RNA) where: Base-Base interactions energy: -165.298 where: short stacking energy: -96.409 Base-Backbone interact. energy: -0.243 local terms energy: -107.100543 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -26.618 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: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -245.272165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.272165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.310430 (E_RNA) where: Base-Base interactions energy: -148.140 where: short stacking energy: -87.567 Base-Backbone interact. energy: -0.653 local terms energy: -96.516705 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -21.933 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: 340 Temperature: 1.100000 Total energy: -221.043058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.043058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.152992 (E_RNA) where: Base-Base interactions energy: -136.826 where: short stacking energy: -73.121 Base-Backbone interact. energy: -0.311 local terms energy: -84.016637 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -18.353 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: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -196.581772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.581772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.909202 (E_RNA) where: Base-Base interactions energy: -117.595 where: short stacking energy: -67.182 Base-Backbone interact. energy: -0.031 local terms energy: -79.283085 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -13.150 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -220.510071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.510071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.772155 (E_RNA) where: Base-Base interactions energy: -129.565 where: short stacking energy: -75.190 Base-Backbone interact. energy: -0.408 local terms energy: -90.799432 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -21.374 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: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -185.095636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.095636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.375682 (E_RNA) where: Base-Base interactions energy: -112.577 where: short stacking energy: -50.308 Base-Backbone interact. energy: -0.386 local terms energy: -72.412874 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -11.507 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -194.352835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.352835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.736163 (E_RNA) where: Base-Base interactions energy: -118.020 where: short stacking energy: -58.217 Base-Backbone interact. energy: -0.569 local terms energy: -76.147014 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -12.638 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -177.259088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.259088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.259088 (E_RNA) where: Base-Base interactions energy: -103.449 where: short stacking energy: -59.141 Base-Backbone interact. energy: 1.123 local terms energy: -74.932737 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -10.029 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -274.184991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.184991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.208504 (E_RNA) where: Base-Base interactions energy: -167.822 where: short stacking energy: -95.798 Base-Backbone interact. energy: -0.003 local terms energy: -106.383759 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -23.411 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: 341 Temperature: 0.950000 Total energy: -286.628184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.628184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.700719 (E_RNA) where: Base-Base interactions energy: -175.988 where: short stacking energy: -103.044 Base-Backbone interact. energy: -0.030 local terms energy: -110.682347 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -27.899 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -242.662586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.662586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.859049 (E_RNA) where: Base-Base interactions energy: -146.444 where: short stacking energy: -81.242 Base-Backbone interact. energy: -1.366 local terms energy: -95.049107 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -19.930 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: 341 Temperature: 1.050000 Total energy: -232.769603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.769603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.840330 (E_RNA) where: Base-Base interactions energy: -136.249 where: short stacking energy: -72.496 Base-Backbone interact. energy: -0.004 local terms energy: -96.587965 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -20.239 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: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -242.964055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.964055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.196530 (E_RNA) where: Base-Base interactions energy: -150.690 where: short stacking energy: -82.281 Base-Backbone interact. energy: -0.851 local terms energy: -91.655300 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -26.416 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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -216.898284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.898284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.943485 (E_RNA) where: Base-Base interactions energy: -126.953 where: short stacking energy: -66.618 Base-Backbone interact. energy: -0.163 local terms energy: -89.826570 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -15.626 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -215.305194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.305194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.944404 (E_RNA) where: Base-Base interactions energy: -131.379 where: short stacking energy: -68.189 Base-Backbone interact. energy: 0.007 local terms energy: -84.572530 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -187.245493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.245493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.354621 (E_RNA) where: Base-Base interactions energy: -110.686 where: short stacking energy: -54.314 Base-Backbone interact. energy: -0.213 local terms energy: -76.455247 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -183.869325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.869325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.385410 (E_RNA) where: Base-Base interactions energy: -106.865 where: short stacking energy: -47.100 Base-Backbone interact. energy: -0.921 local terms energy: -79.599438 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -12.230 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -176.899166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.899166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.955921 (E_RNA) where: Base-Base interactions energy: -112.886 where: short stacking energy: -54.726 Base-Backbone interact. energy: -0.068 local terms energy: -64.001940 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -2.704 tors. eta vs tors. theta energy: -13.263 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: 342 Temperature: 0.900000 Total energy: -282.094995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.094995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.094995 (E_RNA) where: Base-Base interactions energy: -179.081 where: short stacking energy: -94.520 Base-Backbone interact. energy: -0.013 local terms energy: -103.000538 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -27.987 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: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -263.159211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.159211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.206403 (E_RNA) where: Base-Base interactions energy: -169.008 where: short stacking energy: -98.039 Base-Backbone interact. energy: 2.017 local terms energy: -96.215315 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -25.813 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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -237.816342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.816342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.816342 (E_RNA) where: Base-Base interactions energy: -144.594 where: short stacking energy: -74.000 Base-Backbone interact. energy: -0.019 local terms energy: -93.202469 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.000 (S_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: 342 Temperature: 1.050000 Total energy: -234.811283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.811283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.038519 (E_RNA) where: Base-Base interactions energy: -140.783 where: short stacking energy: -76.162 Base-Backbone interact. energy: -0.956 local terms energy: -93.299524 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -220.011426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.011426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.094467 (E_RNA) where: Base-Base interactions energy: -126.351 where: short stacking energy: -62.595 Base-Backbone interact. energy: -0.282 local terms energy: -93.461941 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -18.569 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: 342 Temperature: 1.150000 Total energy: -211.242008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.242008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.067618 (E_RNA) where: Base-Base interactions energy: -123.083 where: short stacking energy: -59.371 Base-Backbone interact. energy: -0.760 local terms energy: -88.224290 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -207.102228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.102228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.160092 (E_RNA) where: Base-Base interactions energy: -122.274 where: short stacking energy: -54.830 Base-Backbone interact. energy: -0.672 local terms energy: -84.213894 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -201.810367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.810367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.820536 (E_RNA) where: Base-Base interactions energy: -114.383 where: short stacking energy: -60.081 Base-Backbone interact. energy: -0.638 local terms energy: -86.799426 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -14.851 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: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -185.826859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.826859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.035679 (E_RNA) where: Base-Base interactions energy: -112.864 where: short stacking energy: -54.188 Base-Backbone interact. energy: -0.150 local terms energy: -74.022085 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -165.768992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.768992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.967799 (E_RNA) where: Base-Base interactions energy: -92.903 where: short stacking energy: -37.529 Base-Backbone interact. energy: -0.910 local terms energy: -72.153905 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -4.991 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -272.840825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.840825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.973953 (E_RNA) where: Base-Base interactions energy: -162.079 where: short stacking energy: -95.273 Base-Backbone interact. energy: -0.027 local terms energy: -110.868484 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -26.127 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: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -260.660002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.660002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.747677 (E_RNA) where: Base-Base interactions energy: -158.432 where: short stacking energy: -92.611 Base-Backbone interact. energy: -0.507 local terms energy: -101.808357 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -25.448 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: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -247.727908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.727908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.771858 (E_RNA) where: Base-Base interactions energy: -156.899 where: short stacking energy: -87.199 Base-Backbone interact. energy: -0.141 local terms energy: -90.731664 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -21.778 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: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -242.027118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.027118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.160380 (E_RNA) where: Base-Base interactions energy: -157.503 where: short stacking energy: -75.228 Base-Backbone interact. energy: -1.104 local terms energy: -83.553940 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -232.482891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.482891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.536680 (E_RNA) where: Base-Base interactions energy: -138.431 where: short stacking energy: -75.064 Base-Backbone interact. energy: -0.958 local terms energy: -93.146993 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -23.250 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: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -214.256148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.256148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.527619 (E_RNA) where: Base-Base interactions energy: -127.159 where: short stacking energy: -65.504 Base-Backbone interact. energy: -0.228 local terms energy: -87.140110 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -221.129024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.129024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.140244 (E_RNA) where: Base-Base interactions energy: -135.769 where: short stacking energy: -72.019 Base-Backbone interact. energy: 1.988 local terms energy: -87.359333 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -20.070 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: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -178.211588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.211588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.651224 (E_RNA) where: Base-Base interactions energy: -114.810 where: short stacking energy: -58.951 Base-Backbone interact. energy: -0.748 local terms energy: -67.092689 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -203.874803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.874803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.948685 (E_RNA) where: Base-Base interactions energy: -119.037 where: short stacking energy: -61.585 Base-Backbone interact. energy: -0.068 local terms energy: -84.844316 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -15.847 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: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -159.186056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.186056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.499277 (E_RNA) where: Base-Base interactions energy: -91.297 where: short stacking energy: -40.930 Base-Backbone interact. energy: -0.346 local terms energy: -67.856269 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -1.665 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: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -266.749353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.749353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.785064 (E_RNA) where: Base-Base interactions energy: -160.718 where: short stacking energy: -84.893 Base-Backbone interact. energy: -1.189 local terms energy: -104.878278 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -253.596899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.596899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.596899 (E_RNA) where: Base-Base interactions energy: -149.300 where: short stacking energy: -85.781 Base-Backbone interact. energy: 0.230 local terms energy: -104.527170 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -24.364 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: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -251.518065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.518065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.553009 (E_RNA) where: Base-Base interactions energy: -153.520 where: short stacking energy: -92.759 Base-Backbone interact. energy: -0.038 local terms energy: -97.994969 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -22.913 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -247.455300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.455300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.624602 (E_RNA) where: Base-Base interactions energy: -152.431 where: short stacking energy: -75.748 Base-Backbone interact. energy: 0.181 local terms energy: -95.373674 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -213.833937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.833937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.849682 (E_RNA) where: Base-Base interactions energy: -120.588 where: short stacking energy: -67.575 Base-Backbone interact. energy: -0.252 local terms energy: -93.010139 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -16.385 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: 344 Temperature: 1.150000 Total energy: -227.178113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.178113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.183441 (E_RNA) where: Base-Base interactions energy: -141.447 where: short stacking energy: -83.998 Base-Backbone interact. energy: -0.131 local terms energy: -85.605784 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -19.871 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: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -188.248886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.248886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.862000 (E_RNA) where: Base-Base interactions energy: -118.839 where: short stacking energy: -64.874 Base-Backbone interact. energy: -0.651 local terms energy: -71.372298 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -214.460475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.460475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.537320 (E_RNA) where: Base-Base interactions energy: -123.842 where: short stacking energy: -63.993 Base-Backbone interact. energy: -0.971 local terms energy: -89.723594 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -18.813 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -174.881420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.881420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.825452 (E_RNA) where: Base-Base interactions energy: -98.465 where: short stacking energy: -53.607 Base-Backbone interact. energy: -0.093 local terms energy: -81.268176 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -12.578 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -169.386862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.386862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.757219 (E_RNA) where: Base-Base interactions energy: -99.880 where: short stacking energy: -51.421 Base-Backbone interact. energy: -0.183 local terms energy: -69.693712 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -11.499 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -264.876809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.876809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.876809 (E_RNA) where: Base-Base interactions energy: -151.015 where: short stacking energy: -92.878 Base-Backbone interact. energy: -1.449 local terms energy: -112.413193 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -263.531230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.531230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.531230 (E_RNA) where: Base-Base interactions energy: -155.491 where: short stacking energy: -95.040 Base-Backbone interact. energy: -0.004 local terms energy: -108.037127 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -28.377 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: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -246.433990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.433990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.517838 (E_RNA) where: Base-Base interactions energy: -145.395 where: short stacking energy: -86.166 Base-Backbone interact. energy: -0.138 local terms energy: -100.984461 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -24.735 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -245.249506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.249506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.347253 (E_RNA) where: Base-Base interactions energy: -150.906 where: short stacking energy: -68.100 Base-Backbone interact. energy: -0.845 local terms energy: -93.595633 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -18.874 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: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -200.169004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.169004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.179981 (E_RNA) where: Base-Base interactions energy: -120.283 where: short stacking energy: -57.955 Base-Backbone interact. energy: 4.422 local terms energy: -84.318364 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -10.192 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: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -219.098828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.098828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.098828 (E_RNA) where: Base-Base interactions energy: -131.277 where: short stacking energy: -68.720 Base-Backbone interact. energy: -0.107 local terms energy: -87.714990 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -19.248 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: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -224.848407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.848407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.967433 (E_RNA) where: Base-Base interactions energy: -131.756 where: short stacking energy: -78.907 Base-Backbone interact. energy: -0.028 local terms energy: -93.184076 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -19.287 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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -198.642330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.642330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.729247 (E_RNA) where: Base-Base interactions energy: -117.675 where: short stacking energy: -61.169 Base-Backbone interact. energy: -0.315 local terms energy: -80.738675 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -9.129 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -175.104147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.104147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.332913 (E_RNA) where: Base-Base interactions energy: -97.211 where: short stacking energy: -43.810 Base-Backbone interact. energy: -0.046 local terms energy: -80.075836 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -9.680 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -184.174984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.174984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.220401 (E_RNA) where: Base-Base interactions energy: -114.482 where: short stacking energy: -66.383 Base-Backbone interact. energy: -0.206 local terms energy: -72.532986 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -273.759450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.759450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.769381 (E_RNA) where: Base-Base interactions energy: -162.278 where: short stacking energy: -99.428 Base-Backbone interact. energy: -0.015 local terms energy: -111.476625 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -27.371 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: 346 Temperature: 0.950000 Total energy: -245.675700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.675700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.684024 (E_RNA) where: Base-Base interactions energy: -148.017 where: short stacking energy: -88.884 Base-Backbone interact. energy: -0.511 local terms energy: -97.155495 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -19.624 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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -262.070512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.070512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.072380 (E_RNA) where: Base-Base interactions energy: -158.803 where: short stacking energy: -71.827 Base-Backbone interact. energy: -0.008 local terms energy: -103.261621 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -25.749 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: 346 Temperature: 1.050000 Total energy: -236.966995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.966995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.997575 (E_RNA) where: Base-Base interactions energy: -135.110 where: short stacking energy: -76.814 Base-Backbone interact. energy: -0.276 local terms energy: -101.611336 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -21.149 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: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -216.918343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.918343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.005889 (E_RNA) where: Base-Base interactions energy: -123.905 where: short stacking energy: -58.256 Base-Backbone interact. energy: -0.336 local terms energy: -92.764629 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -12.593 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: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -222.700463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.700463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.889067 (E_RNA) where: Base-Base interactions energy: -126.364 where: short stacking energy: -67.000 Base-Backbone interact. energy: -0.234 local terms energy: -96.290923 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -19.752 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -214.921316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.921316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.132287 (E_RNA) where: Base-Base interactions energy: -125.808 where: short stacking energy: -68.106 Base-Backbone interact. energy: -0.253 local terms energy: -89.071644 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -183.136420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.136420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.181153 (E_RNA) where: Base-Base interactions energy: -96.910 where: short stacking energy: -48.611 Base-Backbone interact. energy: -0.321 local terms energy: -85.949959 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -9.780 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -194.294661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.294661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.641622 (E_RNA) where: Base-Base interactions energy: -125.780 where: short stacking energy: -66.745 Base-Backbone interact. energy: 0.069 local terms energy: -68.930357 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -11.477 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -4.574 tors. eta vs tors. theta energy: -15.441 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -189.865759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.865759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.723770 (E_RNA) where: Base-Base interactions energy: -111.999 where: short stacking energy: -54.238 Base-Backbone interact. energy: -0.712 local terms energy: -80.012133 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -270.704221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.704221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.704221 (E_RNA) where: Base-Base interactions energy: -167.838 where: short stacking energy: -93.791 Base-Backbone interact. energy: -0.332 local terms energy: -102.534485 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -16.263 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: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -264.136583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.136583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.167972 (E_RNA) where: Base-Base interactions energy: -162.883 where: short stacking energy: -87.153 Base-Backbone interact. energy: -0.402 local terms energy: -100.882766 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -250.418939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.418939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.418939 (E_RNA) where: Base-Base interactions energy: -156.989 where: short stacking energy: -76.313 Base-Backbone interact. energy: -0.335 local terms energy: -93.094792 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -17.313 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: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -263.576081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.576081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.661190 (E_RNA) where: Base-Base interactions energy: -171.798 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.024 local terms energy: -91.839251 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -23.717 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -219.202402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.202402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.279776 (E_RNA) where: Base-Base interactions energy: -140.116 where: short stacking energy: -65.095 Base-Backbone interact. energy: -0.373 local terms energy: -78.790419 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -9.593 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: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -211.726285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.726285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.850844 (E_RNA) where: Base-Base interactions energy: -121.870 where: short stacking energy: -66.725 Base-Backbone interact. energy: -0.363 local terms energy: -89.618016 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -14.583 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: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -205.118427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.118427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.379023 (E_RNA) where: Base-Base interactions energy: -124.636 where: short stacking energy: -64.774 Base-Backbone interact. energy: -1.223 local terms energy: -79.520640 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -14.256 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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -200.719787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.719787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.762453 (E_RNA) where: Base-Base interactions energy: -114.632 where: short stacking energy: -66.071 Base-Backbone interact. energy: -0.389 local terms energy: -85.741480 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -15.532 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: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -195.697936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.697936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.753398 (E_RNA) where: Base-Base interactions energy: -103.328 where: short stacking energy: -58.062 Base-Backbone interact. energy: -0.188 local terms energy: -92.238046 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -20.974 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: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -175.749836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.749836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.288523 (E_RNA) where: Base-Base interactions energy: -99.759 where: short stacking energy: -54.728 Base-Backbone interact. energy: -0.173 local terms energy: -76.357204 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -274.082968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.082968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.122846 (E_RNA) where: Base-Base interactions energy: -172.955 where: short stacking energy: -96.079 Base-Backbone interact. energy: -0.003 local terms energy: -101.164988 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -28.997 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: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -287.470289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.470289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.482487 (E_RNA) where: Base-Base interactions energy: -180.119 where: short stacking energy: -99.592 Base-Backbone interact. energy: -0.001 local terms energy: -107.361728 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -31.101 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: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -273.645721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.645721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.645721 (E_RNA) where: Base-Base interactions energy: -167.853 where: short stacking energy: -89.199 Base-Backbone interact. energy: -0.033 local terms energy: -105.759344 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -28.216 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: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -256.616573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.616573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.627939 (E_RNA) where: Base-Base interactions energy: -166.098 where: short stacking energy: -90.015 Base-Backbone interact. energy: -0.137 local terms energy: -90.392390 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -22.470 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: 348 Temperature: 1.100000 Total energy: -226.764184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.764184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.807638 (E_RNA) where: Base-Base interactions energy: -146.798 where: short stacking energy: -70.138 Base-Backbone interact. energy: 0.035 local terms energy: -80.044008 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -15.984 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: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -213.071434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.071434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.071434 (E_RNA) where: Base-Base interactions energy: -130.974 where: short stacking energy: -70.234 Base-Backbone interact. energy: -0.058 local terms energy: -82.038946 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -10.309 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -221.577210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.577210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.676592 (E_RNA) where: Base-Base interactions energy: -129.085 where: short stacking energy: -74.213 Base-Backbone interact. energy: -0.209 local terms energy: -92.381754 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -201.323743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.323743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.357142 (E_RNA) where: Base-Base interactions energy: -125.985 where: short stacking energy: -72.139 Base-Backbone interact. energy: 0.483 local terms energy: -75.855058 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -1.938 tors. eta vs tors. theta energy: -21.601 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: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -185.314622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.314622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.320132 (E_RNA) where: Base-Base interactions energy: -109.657 where: short stacking energy: -52.614 Base-Backbone interact. energy: -1.502 local terms energy: -74.160905 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -7.218 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: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -165.551334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.551334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.266573 (E_RNA) where: Base-Base interactions energy: -92.373 where: short stacking energy: -42.537 Base-Backbone interact. energy: -0.427 local terms energy: -73.466554 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -283.686684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.686684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.720695 (E_RNA) where: Base-Base interactions energy: -163.874 where: short stacking energy: -98.973 Base-Backbone interact. energy: -0.026 local terms energy: -119.820395 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -29.156 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: 349 Temperature: 0.950000 Total energy: -287.836019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.836019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.844351 (E_RNA) where: Base-Base interactions energy: -173.548 where: short stacking energy: -88.255 Base-Backbone interact. energy: -0.297 local terms energy: -114.000079 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -28.870 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: 349 Temperature: 1.000000 Total energy: -282.489427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.489427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.489427 (E_RNA) where: Base-Base interactions energy: -173.627 where: short stacking energy: -99.701 Base-Backbone interact. energy: -0.038 local terms energy: -108.824019 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -31.015 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: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -243.209388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.209388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.209388 (E_RNA) where: Base-Base interactions energy: -140.174 where: short stacking energy: -71.637 Base-Backbone interact. energy: -0.067 local terms energy: -102.968680 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -21.253 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -234.756340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.756340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.150564 (E_RNA) where: Base-Base interactions energy: -138.277 where: short stacking energy: -72.412 Base-Backbone interact. energy: -0.308 local terms energy: -96.565699 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -222.887332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.887332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.222016 (E_RNA) where: Base-Base interactions energy: -138.880 where: short stacking energy: -78.957 Base-Backbone interact. energy: -0.074 local terms energy: -84.268144 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -229.234793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.234793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.272734 (E_RNA) where: Base-Base interactions energy: -144.109 where: short stacking energy: -78.574 Base-Backbone interact. energy: 0.295 local terms energy: -85.458820 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -199.596677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.596677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.660606 (E_RNA) where: Base-Base interactions energy: -121.385 where: short stacking energy: -53.158 Base-Backbone interact. energy: -0.322 local terms energy: -77.953611 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -203.605619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.605619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.691772 (E_RNA) where: Base-Base interactions energy: -122.568 where: short stacking energy: -64.937 Base-Backbone interact. energy: -1.269 local terms energy: -79.855119 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -14.758 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: 349 Temperature: 1.350000 Total energy: -182.753971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.753971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.755617 (E_RNA) where: Base-Base interactions energy: -111.504 where: short stacking energy: -52.844 Base-Backbone interact. energy: -0.338 local terms energy: -70.913982 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -6.294 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: 350 Temperature: 0.900000 Total energy: -286.139676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.139676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.139676 (E_RNA) where: Base-Base interactions energy: -176.550 where: short stacking energy: -103.340 Base-Backbone interact. energy: -0.055 local terms energy: -109.534589 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -32.892 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: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -282.261195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.261195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.261195 (E_RNA) where: Base-Base interactions energy: -165.624 where: short stacking energy: -99.488 Base-Backbone interact. energy: -0.006 local terms energy: -116.631071 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -32.749 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: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -249.062474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.062474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.062474 (E_RNA) where: Base-Base interactions energy: -159.490 where: short stacking energy: -83.265 Base-Backbone interact. energy: 0.328 local terms energy: -89.901168 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -221.501692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.501692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.529273 (E_RNA) where: Base-Base interactions energy: -134.920 where: short stacking energy: -69.521 Base-Backbone interact. energy: 0.106 local terms energy: -86.715824 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -19.145 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: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -238.331679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.331679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.461189 (E_RNA) where: Base-Base interactions energy: -143.462 where: short stacking energy: -71.697 Base-Backbone interact. energy: -1.058 local terms energy: -93.941571 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -238.898002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.898002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.984542 (E_RNA) where: Base-Base interactions energy: -141.527 where: short stacking energy: -82.298 Base-Backbone interact. energy: -0.098 local terms energy: -97.359347 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -199.237301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.237301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.399217 (E_RNA) where: Base-Base interactions energy: -119.614 where: short stacking energy: -62.981 Base-Backbone interact. energy: -0.019 local terms energy: -79.766274 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -12.971 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -192.728207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.728207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.745602 (E_RNA) where: Base-Base interactions energy: -122.875 where: short stacking energy: -53.898 Base-Backbone interact. energy: -0.061 local terms energy: -69.809807 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -10.116 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: 350 Temperature: 1.300000 Total energy: -176.738062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.738062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.802842 (E_RNA) where: Base-Base interactions energy: -100.080 where: short stacking energy: -53.648 Base-Backbone interact. energy: -0.349 local terms energy: -76.373974 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -175.332248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.332248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.416983 (E_RNA) where: Base-Base interactions energy: -103.170 where: short stacking energy: -56.194 Base-Backbone interact. energy: -1.001 local terms energy: -75.246223 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 4.085 (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: 351 Temperature: 0.900000 Total energy: -283.572370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.572370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.717369 (E_RNA) where: Base-Base interactions energy: -172.034 where: short stacking energy: -103.109 Base-Backbone interact. energy: -0.280 local terms energy: -111.402516 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -271.653229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.653229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.653229 (E_RNA) where: Base-Base interactions energy: -170.570 where: short stacking energy: -94.498 Base-Backbone interact. energy: -0.647 local terms energy: -100.435785 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -253.753179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.753179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.802595 (E_RNA) where: Base-Base interactions energy: -151.403 where: short stacking energy: -85.497 Base-Backbone interact. energy: -0.871 local terms energy: -101.528266 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -230.724461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.724461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.736445 (E_RNA) where: Base-Base interactions energy: -137.489 where: short stacking energy: -76.061 Base-Backbone interact. energy: -0.301 local terms energy: -92.946379 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -214.141444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.141444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.263185 (E_RNA) where: Base-Base interactions energy: -127.879 where: short stacking energy: -69.256 Base-Backbone interact. energy: -0.173 local terms energy: -86.211172 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -16.641 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: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -222.335715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.335715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.338933 (E_RNA) where: Base-Base interactions energy: -145.242 where: short stacking energy: -57.633 Base-Backbone interact. energy: -0.269 local terms energy: -76.828136 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -16.351 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: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -201.286438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.286438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.429262 (E_RNA) where: Base-Base interactions energy: -122.436 where: short stacking energy: -69.778 Base-Backbone interact. energy: -0.967 local terms energy: -78.026068 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -14.470 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: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -184.857445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.857445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.873770 (E_RNA) where: Base-Base interactions energy: -111.172 where: short stacking energy: -59.789 Base-Backbone interact. energy: -0.386 local terms energy: -75.315785 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -11.582 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -181.588752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.588752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.588752 (E_RNA) where: Base-Base interactions energy: -122.914 where: short stacking energy: -61.175 Base-Backbone interact. energy: -0.248 local terms energy: -58.427415 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -9.486 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -7.903 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: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -185.018831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.018831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.285033 (E_RNA) where: Base-Base interactions energy: -105.270 where: short stacking energy: -60.828 Base-Backbone interact. energy: -0.238 local terms energy: -82.777263 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -10.408 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -295.090716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.090716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.332743 (E_RNA) where: Base-Base interactions energy: -176.686 where: short stacking energy: -110.544 Base-Backbone interact. energy: -0.550 local terms energy: -118.097024 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -282.155170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.155170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.155170 (E_RNA) where: Base-Base interactions energy: -168.146 where: short stacking energy: -101.733 Base-Backbone interact. energy: -0.650 local terms energy: -113.358875 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -30.442 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: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -254.524756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.524756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.652009 (E_RNA) where: Base-Base interactions energy: -155.872 where: short stacking energy: -89.726 Base-Backbone interact. energy: -0.035 local terms energy: -98.745877 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -235.480650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.480650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.600881 (E_RNA) where: Base-Base interactions energy: -141.806 where: short stacking energy: -75.028 Base-Backbone interact. energy: -0.384 local terms energy: -93.410776 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -17.794 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: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -238.161011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.161011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.183490 (E_RNA) where: Base-Base interactions energy: -142.515 where: short stacking energy: -67.961 Base-Backbone interact. energy: -0.490 local terms energy: -95.178520 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -14.501 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: 352 Temperature: 1.150000 Total energy: -191.221151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.221151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.326872 (E_RNA) where: Base-Base interactions energy: -106.557 where: short stacking energy: -54.405 Base-Backbone interact. energy: 0.135 local terms energy: -84.904556 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -14.146 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -214.077358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.077358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.077358 (E_RNA) where: Base-Base interactions energy: -131.979 where: short stacking energy: -68.763 Base-Backbone interact. energy: -0.943 local terms energy: -81.155487 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -12.265 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: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -198.702296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.702296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.744440 (E_RNA) where: Base-Base interactions energy: -113.439 where: short stacking energy: -52.900 Base-Backbone interact. energy: -0.216 local terms energy: -85.089849 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -13.032 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -192.580507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.580507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.604380 (E_RNA) where: Base-Base interactions energy: -114.555 where: short stacking energy: -54.194 Base-Backbone interact. energy: -1.102 local terms energy: -76.947176 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -14.631 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: 352 Temperature: 1.350000 Total energy: -160.040685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.040685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.087438 (E_RNA) where: Base-Base interactions energy: -84.351 where: short stacking energy: -40.994 Base-Backbone interact. energy: -0.190 local terms energy: -75.546961 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -8.108 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: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -291.527783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.527783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.550805 (E_RNA) where: Base-Base interactions energy: -183.905 where: short stacking energy: -97.543 Base-Backbone interact. energy: -0.101 local terms energy: -107.545133 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -271.446050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.446050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.598000 (E_RNA) where: Base-Base interactions energy: -167.289 where: short stacking energy: -96.240 Base-Backbone interact. energy: -0.044 local terms energy: -104.265191 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -244.186680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.186680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.491114 (E_RNA) where: Base-Base interactions energy: -145.367 where: short stacking energy: -78.706 Base-Backbone interact. energy: -0.041 local terms energy: -99.083508 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -249.406892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.406892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.618185 (E_RNA) where: Base-Base interactions energy: -153.505 where: short stacking energy: -68.912 Base-Backbone interact. energy: -1.263 local terms energy: -94.850316 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -222.545377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.545377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.793633 (E_RNA) where: Base-Base interactions energy: -134.844 where: short stacking energy: -66.998 Base-Backbone interact. energy: -0.431 local terms energy: -87.518817 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -18.688 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: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -232.434146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.434146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.452684 (E_RNA) where: Base-Base interactions energy: -137.899 where: short stacking energy: -71.444 Base-Backbone interact. energy: 0.534 local terms energy: -95.088074 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -190.930129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.930129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.126935 (E_RNA) where: Base-Base interactions energy: -110.367 where: short stacking energy: -56.884 Base-Backbone interact. energy: 0.151 local terms energy: -80.911391 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -205.376346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.376346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.376346 (E_RNA) where: Base-Base interactions energy: -119.795 where: short stacking energy: -57.501 Base-Backbone interact. energy: -0.473 local terms energy: -85.109054 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -15.794 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: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -177.770090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.770090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.058679 (E_RNA) where: Base-Base interactions energy: -103.694 where: short stacking energy: -50.405 Base-Backbone interact. energy: -0.448 local terms energy: -73.916137 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -161.984147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.984147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.111581 (E_RNA) where: Base-Base interactions energy: -94.153 where: short stacking energy: -46.634 Base-Backbone interact. energy: 0.388 local terms energy: -68.346667 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -6.151 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: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -290.574892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.574892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.637203 (E_RNA) where: Base-Base interactions energy: -182.374 where: short stacking energy: -107.058 Base-Backbone interact. energy: -0.001 local terms energy: -108.262683 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -261.202703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.202703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.227215 (E_RNA) where: Base-Base interactions energy: -154.717 where: short stacking energy: -93.268 Base-Backbone interact. energy: -0.625 local terms energy: -105.885134 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -260.963581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.963581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.024146 (E_RNA) where: Base-Base interactions energy: -158.894 where: short stacking energy: -99.069 Base-Backbone interact. energy: -0.027 local terms energy: -102.102841 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -246.343263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.343263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.350040 (E_RNA) where: Base-Base interactions energy: -148.946 where: short stacking energy: -82.046 Base-Backbone interact. energy: -0.803 local terms energy: -96.600484 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -27.132 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: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -259.602804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.602804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.602804 (E_RNA) where: Base-Base interactions energy: -153.910 where: short stacking energy: -88.138 Base-Backbone interact. energy: -1.070 local terms energy: -104.623338 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -207.662535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.662535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.662535 (E_RNA) where: Base-Base interactions energy: -120.489 where: short stacking energy: -58.331 Base-Backbone interact. energy: -0.443 local terms energy: -86.730588 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -15.737 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: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -211.167519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.167519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.314143 (E_RNA) where: Base-Base interactions energy: -125.344 where: short stacking energy: -59.914 Base-Backbone interact. energy: -0.060 local terms energy: -85.909964 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -178.066030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.066030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.151794 (E_RNA) where: Base-Base interactions energy: -104.645 where: short stacking energy: -51.639 Base-Backbone interact. energy: -0.091 local terms energy: -73.415385 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -12.973 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: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -209.047839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.047839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.110942 (E_RNA) where: Base-Base interactions energy: -128.736 where: short stacking energy: -65.585 Base-Backbone interact. energy: 2.096 local terms energy: -82.470372 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -8.158 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -172.970910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.970910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.053770 (E_RNA) where: Base-Base interactions energy: -100.222 where: short stacking energy: -51.368 Base-Backbone interact. energy: 0.244 local terms energy: -73.075355 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -6.725 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -293.932505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.932505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.954215 (E_RNA) where: Base-Base interactions energy: -186.461 where: short stacking energy: -110.540 Base-Backbone interact. energy: -0.047 local terms energy: -107.445601 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -30.909 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: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -239.890307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.890307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.943667 (E_RNA) where: Base-Base interactions energy: -150.246 where: short stacking energy: -91.882 Base-Backbone interact. energy: -0.133 local terms energy: -89.565122 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -21.135 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: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -248.393907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.393907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.461869 (E_RNA) where: Base-Base interactions energy: -147.318 where: short stacking energy: -83.137 Base-Backbone interact. energy: -0.094 local terms energy: -101.050352 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -243.612907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.612907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.805892 (E_RNA) where: Base-Base interactions energy: -145.881 where: short stacking energy: -75.025 Base-Backbone interact. energy: -0.298 local terms energy: -97.626497 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -215.902677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.902677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.923982 (E_RNA) where: Base-Base interactions energy: -132.760 where: short stacking energy: -68.612 Base-Backbone interact. energy: 3.158 local terms energy: -86.321722 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -212.693896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.693896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.710992 (E_RNA) where: Base-Base interactions energy: -133.533 where: short stacking energy: -71.750 Base-Backbone interact. energy: -0.099 local terms energy: -79.078554 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -9.976 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: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -209.319114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.319114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.331139 (E_RNA) where: Base-Base interactions energy: -118.773 where: short stacking energy: -62.781 Base-Backbone interact. energy: 0.376 local terms energy: -90.933302 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -14.808 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: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -201.159587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.159587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.159587 (E_RNA) where: Base-Base interactions energy: -117.832 where: short stacking energy: -64.406 Base-Backbone interact. energy: -0.132 local terms energy: -83.195934 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -11.708 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: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -163.334998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.334998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.404737 (E_RNA) where: Base-Base interactions energy: -105.563 where: short stacking energy: -45.827 Base-Backbone interact. energy: -0.543 local terms energy: -57.298434 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -3.362 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: -8.597 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: 355 Temperature: 1.350000 Total energy: -164.602158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.602158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.171077 (E_RNA) where: Base-Base interactions energy: -93.042 where: short stacking energy: -42.385 Base-Backbone interact. energy: 0.565 local terms energy: -72.694079 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -6.765 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -276.290687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.290687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.338816 (E_RNA) where: Base-Base interactions energy: -176.004 where: short stacking energy: -99.951 Base-Backbone interact. energy: -0.020 local terms energy: -100.314772 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -28.585 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: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -252.275458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.275458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.275458 (E_RNA) where: Base-Base interactions energy: -156.594 where: short stacking energy: -97.127 Base-Backbone interact. energy: -0.100 local terms energy: -95.582097 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -25.289 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -255.749708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.749708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.769245 (E_RNA) where: Base-Base interactions energy: -152.963 where: short stacking energy: -87.982 Base-Backbone interact. energy: -0.283 local terms energy: -102.523096 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -29.335 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: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -263.295128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.295128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.379549 (E_RNA) where: Base-Base interactions energy: -162.758 where: short stacking energy: -89.611 Base-Backbone interact. energy: -0.007 local terms energy: -100.614706 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -233.378727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.378727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.378727 (E_RNA) where: Base-Base interactions energy: -139.628 where: short stacking energy: -76.255 Base-Backbone interact. energy: 0.160 local terms energy: -93.910621 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -19.250 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: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -213.420029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.420029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.514701 (E_RNA) where: Base-Base interactions energy: -127.163 where: short stacking energy: -71.526 Base-Backbone interact. energy: -0.041 local terms energy: -86.310248 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -13.144 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: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -199.112067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.112067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.216069 (E_RNA) where: Base-Base interactions energy: -117.216 where: short stacking energy: -56.617 Base-Backbone interact. energy: -0.420 local terms energy: -81.580523 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -217.546794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.546794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.546794 (E_RNA) where: Base-Base interactions energy: -129.747 where: short stacking energy: -68.533 Base-Backbone interact. energy: 0.667 local terms energy: -88.466429 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -17.595 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: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -180.651735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.651735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.736081 (E_RNA) where: Base-Base interactions energy: -102.075 where: short stacking energy: -45.702 Base-Backbone interact. energy: -1.033 local terms energy: -77.628559 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -13.570 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: 356 Temperature: 1.350000 Total energy: -163.717966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.717966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.311365 (E_RNA) where: Base-Base interactions energy: -100.831 where: short stacking energy: -52.005 Base-Backbone interact. energy: -1.106 local terms energy: -64.374754 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -11.690 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -272.636848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.636848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.765961 (E_RNA) where: Base-Base interactions energy: -165.487 where: short stacking energy: -99.096 Base-Backbone interact. energy: -0.410 local terms energy: -106.869081 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -261.021756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.021756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.292558 (E_RNA) where: Base-Base interactions energy: -155.812 where: short stacking energy: -89.251 Base-Backbone interact. energy: -0.259 local terms energy: -105.221431 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -28.973 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: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -256.582976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.582976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.598948 (E_RNA) where: Base-Base interactions energy: -154.337 where: short stacking energy: -85.676 Base-Backbone interact. energy: -0.029 local terms energy: -102.232464 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -27.487 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: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -259.742956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.742956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.808661 (E_RNA) where: Base-Base interactions energy: -164.544 where: short stacking energy: -83.011 Base-Backbone interact. energy: 0.081 local terms energy: -95.345553 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -25.000 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: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -228.064302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.064302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.072959 (E_RNA) where: Base-Base interactions energy: -143.164 where: short stacking energy: -80.392 Base-Backbone interact. energy: -0.086 local terms energy: -84.823594 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -18.676 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: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -220.928018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.928018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.928018 (E_RNA) where: Base-Base interactions energy: -137.356 where: short stacking energy: -75.446 Base-Backbone interact. energy: -0.100 local terms energy: -83.471655 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -20.941 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -213.504688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.504688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.570371 (E_RNA) where: Base-Base interactions energy: -125.556 where: short stacking energy: -61.870 Base-Backbone interact. energy: -0.257 local terms energy: -87.756489 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -8.989 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: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -204.662165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.662165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.838569 (E_RNA) where: Base-Base interactions energy: -122.768 where: short stacking energy: -70.215 Base-Backbone interact. energy: -0.217 local terms energy: -81.854095 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -12.841 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: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -215.342655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.342655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.352499 (E_RNA) where: Base-Base interactions energy: -127.454 where: short stacking energy: -66.542 Base-Backbone interact. energy: -0.007 local terms energy: -87.891614 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -138.625939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.625939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.927378 (E_RNA) where: Base-Base interactions energy: -79.326 where: short stacking energy: -45.007 Base-Backbone interact. energy: 0.514 local terms energy: -65.115416 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -10.468 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -280.362349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.362349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.362349 (E_RNA) where: Base-Base interactions energy: -174.230 where: short stacking energy: -96.161 Base-Backbone interact. energy: -0.001 local terms energy: -106.131061 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -26.618 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: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -297.676542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.676542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.827011 (E_RNA) where: Base-Base interactions energy: -179.746 where: short stacking energy: -103.456 Base-Backbone interact. energy: -0.026 local terms energy: -118.055665 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -257.365713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.365713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.478887 (E_RNA) where: Base-Base interactions energy: -160.445 where: short stacking energy: -90.819 Base-Backbone interact. energy: -0.203 local terms energy: -96.830880 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -238.133766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.133766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.197096 (E_RNA) where: Base-Base interactions energy: -144.642 where: short stacking energy: -78.717 Base-Backbone interact. energy: -0.533 local terms energy: -93.022224 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -18.951 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: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -263.074227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.074227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.126157 (E_RNA) where: Base-Base interactions energy: -161.794 where: short stacking energy: -79.535 Base-Backbone interact. energy: -0.171 local terms energy: -101.161298 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -225.532917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.532917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.702021 (E_RNA) where: Base-Base interactions energy: -130.264 where: short stacking energy: -69.305 Base-Backbone interact. energy: -0.079 local terms energy: -95.358535 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -231.873953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.873953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.882691 (E_RNA) where: Base-Base interactions energy: -142.934 where: short stacking energy: -76.105 Base-Backbone interact. energy: -0.292 local terms energy: -88.656702 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -17.317 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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -197.440377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.440377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.498244 (E_RNA) where: Base-Base interactions energy: -121.087 where: short stacking energy: -63.828 Base-Backbone interact. energy: -0.165 local terms energy: -76.246886 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -9.560 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: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -189.722270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.722270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.722270 (E_RNA) where: Base-Base interactions energy: -116.179 where: short stacking energy: -57.251 Base-Backbone interact. energy: -0.116 local terms energy: -73.427113 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -7.626 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: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -137.119782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.119782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.150514 (E_RNA) where: Base-Base interactions energy: -81.902 where: short stacking energy: -34.087 Base-Backbone interact. energy: -0.403 local terms energy: -56.845396 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -10.095 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: 4.532 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -281.788569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.788569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.822370 (E_RNA) where: Base-Base interactions energy: -175.798 where: short stacking energy: -98.075 Base-Backbone interact. energy: -0.029 local terms energy: -105.994702 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -31.631 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: 359 Temperature: 0.950000 Total energy: -275.878039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.878039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.992767 (E_RNA) where: Base-Base interactions energy: -164.478 where: short stacking energy: -96.179 Base-Backbone interact. energy: -0.030 local terms energy: -111.484954 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -250.199173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.199173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.254594 (E_RNA) where: Base-Base interactions energy: -152.210 where: short stacking energy: -79.491 Base-Backbone interact. energy: -0.087 local terms energy: -97.957596 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -253.239927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.239927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.263001 (E_RNA) where: Base-Base interactions energy: -147.372 where: short stacking energy: -81.093 Base-Backbone interact. energy: 0.037 local terms energy: -105.928463 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -233.862136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.862136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.862136 (E_RNA) where: Base-Base interactions energy: -143.979 where: short stacking energy: -78.228 Base-Backbone interact. energy: 0.692 local terms energy: -90.575475 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -17.452 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: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -211.011364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.011364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.202750 (E_RNA) where: Base-Base interactions energy: -132.314 where: short stacking energy: -73.466 Base-Backbone interact. energy: -0.105 local terms energy: -78.782996 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -19.579 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -216.964200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.964200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.008154 (E_RNA) where: Base-Base interactions energy: -131.681 where: short stacking energy: -74.577 Base-Backbone interact. energy: -0.040 local terms energy: -85.287501 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -10.309 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -24.721 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: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -201.785219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.785219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.911724 (E_RNA) where: Base-Base interactions energy: -118.473 where: short stacking energy: -63.061 Base-Backbone interact. energy: -0.408 local terms energy: -83.031552 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -13.970 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: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -193.396243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.396243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.545674 (E_RNA) where: Base-Base interactions energy: -117.707 where: short stacking energy: -62.340 Base-Backbone interact. energy: -0.050 local terms energy: -75.788359 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -182.372339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.372339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.387299 (E_RNA) where: Base-Base interactions energy: -113.499 where: short stacking energy: -53.553 Base-Backbone interact. energy: -0.495 local terms energy: -68.393715 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -10.542 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -8.506 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: 360 Temperature: 0.900000 Total energy: -287.908752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.908752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.908944 (E_RNA) where: Base-Base interactions energy: -181.618 where: short stacking energy: -106.353 Base-Backbone interact. energy: -0.020 local terms energy: -106.271033 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -33.879 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: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -256.670314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.670314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.749451 (E_RNA) where: Base-Base interactions energy: -157.169 where: short stacking energy: -76.485 Base-Backbone interact. energy: -0.223 local terms energy: -99.357950 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -247.886467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.886467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.886467 (E_RNA) where: Base-Base interactions energy: -156.151 where: short stacking energy: -86.247 Base-Backbone interact. energy: -0.038 local terms energy: -91.696989 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -20.992 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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -243.225194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.225194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.374456 (E_RNA) where: Base-Base interactions energy: -142.713 where: short stacking energy: -74.685 Base-Backbone interact. energy: -0.818 local terms energy: -99.843974 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -223.576025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.576025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.635422 (E_RNA) where: Base-Base interactions energy: -127.031 where: short stacking energy: -63.542 Base-Backbone interact. energy: -1.297 local terms energy: -95.308317 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -17.139 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: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -223.693724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.693724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.948377 (E_RNA) where: Base-Base interactions energy: -139.633 where: short stacking energy: -68.936 Base-Backbone interact. energy: -0.898 local terms energy: -83.416567 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -212.782590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.782590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.433303 (E_RNA) where: Base-Base interactions energy: -125.941 where: short stacking energy: -67.459 Base-Backbone interact. energy: 0.689 local terms energy: -88.181386 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -200.858623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.858623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.035438 (E_RNA) where: Base-Base interactions energy: -127.760 where: short stacking energy: -62.314 Base-Backbone interact. energy: -0.554 local terms energy: -72.720678 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -185.675538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.675538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.048438 (E_RNA) where: Base-Base interactions energy: -108.056 where: short stacking energy: -49.601 Base-Backbone interact. energy: -0.336 local terms energy: -77.657226 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -8.025 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: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -214.117689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.117689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.179738 (E_RNA) where: Base-Base interactions energy: -128.787 where: short stacking energy: -73.621 Base-Backbone interact. energy: -0.608 local terms energy: -84.784439 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -18.555 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: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -291.320571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.320571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.375277 (E_RNA) where: Base-Base interactions energy: -180.814 where: short stacking energy: -89.115 Base-Backbone interact. energy: -0.002 local terms energy: -110.558923 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -28.069 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: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -261.248013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.248013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.251923 (E_RNA) where: Base-Base interactions energy: -158.582 where: short stacking energy: -87.031 Base-Backbone interact. energy: -0.192 local terms energy: -102.477895 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -24.695 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: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -259.537996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.537996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.575467 (E_RNA) where: Base-Base interactions energy: -154.406 where: short stacking energy: -93.452 Base-Backbone interact. energy: -0.403 local terms energy: -104.766176 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -27.776 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: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -228.205666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.205666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.205666 (E_RNA) where: Base-Base interactions energy: -138.972 where: short stacking energy: -72.336 Base-Backbone interact. energy: -0.120 local terms energy: -89.114319 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -17.528 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: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -238.610812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.610812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.709649 (E_RNA) where: Base-Base interactions energy: -149.207 where: short stacking energy: -80.751 Base-Backbone interact. energy: -0.466 local terms energy: -89.036858 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -20.349 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -226.160806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.160806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.199511 (E_RNA) where: Base-Base interactions energy: -134.755 where: short stacking energy: -70.706 Base-Backbone interact. energy: -0.125 local terms energy: -91.319486 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -17.987 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: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -198.314539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.314539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.398838 (E_RNA) where: Base-Base interactions energy: -117.977 where: short stacking energy: -61.165 Base-Backbone interact. energy: 1.125 local terms energy: -81.547200 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -14.262 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: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -193.481381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.481381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.645172 (E_RNA) where: Base-Base interactions energy: -126.683 where: short stacking energy: -68.435 Base-Backbone interact. energy: -0.256 local terms energy: -66.706645 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -15.585 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -182.213775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.213775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.213775 (E_RNA) where: Base-Base interactions energy: -111.419 where: short stacking energy: -51.677 Base-Backbone interact. energy: 0.531 local terms energy: -71.326007 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -10.736 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: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -162.607552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.607552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.731992 (E_RNA) where: Base-Base interactions energy: -97.707 where: short stacking energy: -41.314 Base-Backbone interact. energy: -0.329 local terms energy: -64.696149 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -3.995 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -288.959018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.959018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.057623 (E_RNA) where: Base-Base interactions energy: -181.305 where: short stacking energy: -108.355 Base-Backbone interact. energy: 0.013 local terms energy: -107.765391 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -28.233 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: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -270.253739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.253739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.253739 (E_RNA) where: Base-Base interactions energy: -169.012 where: short stacking energy: -94.926 Base-Backbone interact. energy: -0.116 local terms energy: -101.126556 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.000 (S_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: 362 Temperature: 1.000000 Total energy: -238.434019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.434019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.518532 (E_RNA) where: Base-Base interactions energy: -139.502 where: short stacking energy: -83.934 Base-Backbone interact. energy: 1.941 local terms energy: -100.956882 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -26.270 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: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -235.325008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.325008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.387982 (E_RNA) where: Base-Base interactions energy: -141.173 where: short stacking energy: -82.150 Base-Backbone interact. energy: -0.048 local terms energy: -94.166649 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -25.288 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: 362 Temperature: 1.100000 Total energy: -230.968979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.968979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.094085 (E_RNA) where: Base-Base interactions energy: -140.715 where: short stacking energy: -73.434 Base-Backbone interact. energy: -0.076 local terms energy: -90.303862 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -22.628 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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -230.959865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.959865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.959865 (E_RNA) where: Base-Base interactions energy: -138.978 where: short stacking energy: -65.435 Base-Backbone interact. energy: -0.241 local terms energy: -91.740771 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -19.935 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: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -211.390671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.390671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.708704 (E_RNA) where: Base-Base interactions energy: -129.478 where: short stacking energy: -66.295 Base-Backbone interact. energy: -0.146 local terms energy: -82.084870 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -204.613732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.613732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.751876 (E_RNA) where: Base-Base interactions energy: -126.291 where: short stacking energy: -77.951 Base-Backbone interact. energy: -0.127 local terms energy: -78.334190 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -22.464 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: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -192.603979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.603979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.657879 (E_RNA) where: Base-Base interactions energy: -119.506 where: short stacking energy: -62.037 Base-Backbone interact. energy: 1.424 local terms energy: -74.576487 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -14.029 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: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -163.266848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.266848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.400444 (E_RNA) where: Base-Base interactions energy: -101.324 where: short stacking energy: -54.307 Base-Backbone interact. energy: -0.187 local terms energy: -64.890398 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 3.134 (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: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -298.553568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.553568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.580194 (E_RNA) where: Base-Base interactions energy: -182.596 where: short stacking energy: -108.922 Base-Backbone interact. energy: -0.010 local terms energy: -115.974247 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -260.010243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.010243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.011710 (E_RNA) where: Base-Base interactions energy: -161.377 where: short stacking energy: -94.126 Base-Backbone interact. energy: -0.082 local terms energy: -98.553278 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -260.204153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.204153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.204153 (E_RNA) where: Base-Base interactions energy: -149.642 where: short stacking energy: -77.361 Base-Backbone interact. energy: -0.715 local terms energy: -109.847005 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -237.067243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.067243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.091284 (E_RNA) where: Base-Base interactions energy: -147.773 where: short stacking energy: -78.597 Base-Backbone interact. energy: -0.015 local terms energy: -89.302403 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -231.363576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.363576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.483493 (E_RNA) where: Base-Base interactions energy: -141.187 where: short stacking energy: -79.741 Base-Backbone interact. energy: -0.353 local terms energy: -89.944231 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -21.640 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: 363 Temperature: 1.150000 Total energy: -226.892555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.892555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.033715 (E_RNA) where: Base-Base interactions energy: -135.555 where: short stacking energy: -70.570 Base-Backbone interact. energy: -0.137 local terms energy: -91.342004 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -216.044171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.044171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.085449 (E_RNA) where: Base-Base interactions energy: -140.111 where: short stacking energy: -72.981 Base-Backbone interact. energy: 1.971 local terms energy: -77.945488 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -18.748 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: 363 Temperature: 1.250000 Total energy: -190.981059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.981059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.988353 (E_RNA) where: Base-Base interactions energy: -111.774 where: short stacking energy: -42.689 Base-Backbone interact. energy: -0.576 local terms energy: -78.637905 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -12.088 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: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -184.352752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.352752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.401820 (E_RNA) where: Base-Base interactions energy: -108.419 where: short stacking energy: -54.036 Base-Backbone interact. energy: -0.104 local terms energy: -75.878326 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -147.039043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.039043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.491251 (E_RNA) where: Base-Base interactions energy: -77.260 where: short stacking energy: -43.532 Base-Backbone interact. energy: -0.189 local terms energy: -72.042847 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -262.444381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.444381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.628838 (E_RNA) where: Base-Base interactions energy: -158.066 where: short stacking energy: -88.647 Base-Backbone interact. energy: 0.307 local terms energy: -104.869831 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -24.869 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: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -269.060063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.060063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.071494 (E_RNA) where: Base-Base interactions energy: -164.436 where: short stacking energy: -96.846 Base-Backbone interact. energy: -0.019 local terms energy: -104.617015 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -30.974 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: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -237.986496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.986496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.025110 (E_RNA) where: Base-Base interactions energy: -144.900 where: short stacking energy: -79.113 Base-Backbone interact. energy: -0.082 local terms energy: -93.043390 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -19.649 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: 364 Temperature: 1.050000 Total energy: -237.137294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.137294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.200653 (E_RNA) where: Base-Base interactions energy: -149.056 where: short stacking energy: -84.231 Base-Backbone interact. energy: 0.159 local terms energy: -88.303328 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -17.418 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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -239.351608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.351608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.407496 (E_RNA) where: Base-Base interactions energy: -143.630 where: short stacking energy: -78.648 Base-Backbone interact. energy: -0.016 local terms energy: -95.761087 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -22.519 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: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -229.753497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.753497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.844115 (E_RNA) where: Base-Base interactions energy: -139.463 where: short stacking energy: -71.950 Base-Backbone interact. energy: -0.252 local terms energy: -90.128917 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -218.893047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.893047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.938253 (E_RNA) where: Base-Base interactions energy: -132.332 where: short stacking energy: -73.906 Base-Backbone interact. energy: -0.085 local terms energy: -86.520706 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -19.687 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: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -193.226091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.226091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.874886 (E_RNA) where: Base-Base interactions energy: -113.428 where: short stacking energy: -60.170 Base-Backbone interact. energy: -0.092 local terms energy: -82.354650 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -13.739 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -180.909339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.909339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.104230 (E_RNA) where: Base-Base interactions energy: -111.326 where: short stacking energy: -47.967 Base-Backbone interact. energy: -0.271 local terms energy: -69.507925 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -9.217 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -171.655301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.655301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.136130 (E_RNA) where: Base-Base interactions energy: -119.602 where: short stacking energy: -59.720 Base-Backbone interact. energy: -0.157 local terms energy: -54.377854 where: bonds (distance) C4'-P energy: -6.759 bonds (distance) P-C4' energy: -3.258 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -13.046 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -270.948730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.948730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.970325 (E_RNA) where: Base-Base interactions energy: -165.971 where: short stacking energy: -99.120 Base-Backbone interact. energy: -0.046 local terms energy: -104.953381 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -27.659 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: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -276.434377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.434377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.469095 (E_RNA) where: Base-Base interactions energy: -167.725 where: short stacking energy: -106.356 Base-Backbone interact. energy: -0.055 local terms energy: -108.689034 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -30.789 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -252.520666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.520666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.546016 (E_RNA) where: Base-Base interactions energy: -159.403 where: short stacking energy: -86.105 Base-Backbone interact. energy: -0.007 local terms energy: -93.136063 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -19.323 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: 365 Temperature: 1.050000 Total energy: -232.378297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.378297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.584120 (E_RNA) where: Base-Base interactions energy: -134.552 where: short stacking energy: -79.148 Base-Backbone interact. energy: -0.069 local terms energy: -97.963120 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -240.178582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.178582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.216179 (E_RNA) where: Base-Base interactions energy: -145.101 where: short stacking energy: -83.705 Base-Backbone interact. energy: 2.011 local terms energy: -97.125917 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -22.153 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: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -229.871454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.871454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.024549 (E_RNA) where: Base-Base interactions energy: -137.531 where: short stacking energy: -71.104 Base-Backbone interact. energy: 0.036 local terms energy: -92.529624 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -239.775877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.775877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.876056 (E_RNA) where: Base-Base interactions energy: -147.860 where: short stacking energy: -82.935 Base-Backbone interact. energy: -0.683 local terms energy: -91.333171 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -25.688 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: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -185.622429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.622429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.622429 (E_RNA) where: Base-Base interactions energy: -106.956 where: short stacking energy: -49.251 Base-Backbone interact. energy: -0.106 local terms energy: -78.559727 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -12.850 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: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -182.665384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.665384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.980931 (E_RNA) where: Base-Base interactions energy: -109.112 where: short stacking energy: -46.774 Base-Backbone interact. energy: -0.011 local terms energy: -74.858129 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -180.186605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.186605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.905014 (E_RNA) where: Base-Base interactions energy: -111.072 where: short stacking energy: -55.551 Base-Backbone interact. energy: -0.116 local terms energy: -71.716765 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -11.734 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -276.952795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.952795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.982944 (E_RNA) where: Base-Base interactions energy: -169.570 where: short stacking energy: -98.939 Base-Backbone interact. energy: -0.177 local terms energy: -107.235346 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -28.511 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: 366 Temperature: 0.950000 Total energy: -261.646799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.646799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.663927 (E_RNA) where: Base-Base interactions energy: -152.308 where: short stacking energy: -91.883 Base-Backbone interact. energy: -0.087 local terms energy: -109.269095 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -27.464 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: 366 Temperature: 1.000000 Total energy: -255.480576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.480576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.648811 (E_RNA) where: Base-Base interactions energy: -156.930 where: short stacking energy: -82.332 Base-Backbone interact. energy: -0.119 local terms energy: -98.599266 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -27.562 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: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -235.834808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.834808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.321610 (E_RNA) where: Base-Base interactions energy: -142.149 where: short stacking energy: -79.005 Base-Backbone interact. energy: -0.231 local terms energy: -93.942166 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -16.777 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -232.161573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.161573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.178024 (E_RNA) where: Base-Base interactions energy: -141.641 where: short stacking energy: -81.378 Base-Backbone interact. energy: -0.079 local terms energy: -90.457674 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -21.553 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: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -235.810679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.810679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.861215 (E_RNA) where: Base-Base interactions energy: -146.184 where: short stacking energy: -85.214 Base-Backbone interact. energy: -0.924 local terms energy: -88.753144 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -23.381 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: 366 Temperature: 1.200000 Total energy: -215.546113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.546113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.791815 (E_RNA) where: Base-Base interactions energy: -128.100 where: short stacking energy: -69.322 Base-Backbone interact. energy: -0.151 local terms energy: -87.540208 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -19.166 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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -210.782142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.782142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.844212 (E_RNA) where: Base-Base interactions energy: -115.263 where: short stacking energy: -68.228 Base-Backbone interact. energy: -0.122 local terms energy: -95.459739 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -18.955 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: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -196.815654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.815654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.151975 (E_RNA) where: Base-Base interactions energy: -115.615 where: short stacking energy: -57.364 Base-Backbone interact. energy: -0.072 local terms energy: -81.464793 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -15.223 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -198.139691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.139691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.121640 (E_RNA) where: Base-Base interactions energy: -116.815 where: short stacking energy: -60.180 Base-Backbone interact. energy: -0.603 local terms energy: -84.704336 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -289.645390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.645390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.645390 (E_RNA) where: Base-Base interactions energy: -175.255 where: short stacking energy: -100.036 Base-Backbone interact. energy: 0.743 local terms energy: -115.132853 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -31.413 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: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -269.940738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.940738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.940738 (E_RNA) where: Base-Base interactions energy: -172.850 where: short stacking energy: -90.682 Base-Backbone interact. energy: 1.387 local terms energy: -98.477875 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -20.888 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: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -255.994750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.994750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.213207 (E_RNA) where: Base-Base interactions energy: -155.759 where: short stacking energy: -86.269 Base-Backbone interact. energy: -0.065 local terms energy: -100.389315 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -247.476360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.476360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.498246 (E_RNA) where: Base-Base interactions energy: -152.297 where: short stacking energy: -85.567 Base-Backbone interact. energy: -0.265 local terms energy: -94.936593 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -20.010 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: 367 Temperature: 1.100000 Total energy: -224.083076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.083076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.108656 (E_RNA) where: Base-Base interactions energy: -135.777 where: short stacking energy: -68.532 Base-Backbone interact. energy: 0.036 local terms energy: -88.366983 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -17.891 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: 367 Temperature: 1.150000 Total energy: -216.085445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.085445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.748759 (E_RNA) where: Base-Base interactions energy: -123.685 where: short stacking energy: -68.409 Base-Backbone interact. energy: -0.086 local terms energy: -92.977999 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -226.866789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.866789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.916842 (E_RNA) where: Base-Base interactions energy: -140.081 where: short stacking energy: -64.331 Base-Backbone interact. energy: -0.245 local terms energy: -86.590479 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -19.223 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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -207.677865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.677865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.677865 (E_RNA) where: Base-Base interactions energy: -124.086 where: short stacking energy: -67.366 Base-Backbone interact. energy: -0.159 local terms energy: -83.432323 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -193.081303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.081303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.320411 (E_RNA) where: Base-Base interactions energy: -112.646 where: short stacking energy: -58.988 Base-Backbone interact. energy: -0.352 local terms energy: -80.322649 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -14.307 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -163.558298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.558298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.767663 (E_RNA) where: Base-Base interactions energy: -100.794 where: short stacking energy: -48.964 Base-Backbone interact. energy: -0.157 local terms energy: -64.817236 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -13.010 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -260.787250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.787250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.040318 (E_RNA) where: Base-Base interactions energy: -164.024 where: short stacking energy: -87.579 Base-Backbone interact. energy: -0.155 local terms energy: -96.861295 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -26.214 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -273.550677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.550677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.862347 (E_RNA) where: Base-Base interactions energy: -167.697 where: short stacking energy: -88.447 Base-Backbone interact. energy: -0.165 local terms energy: -106.000210 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -251.866072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.866072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.941533 (E_RNA) where: Base-Base interactions energy: -149.259 where: short stacking energy: -80.400 Base-Backbone interact. energy: -0.293 local terms energy: -102.389403 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -230.472844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.472844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.549680 (E_RNA) where: Base-Base interactions energy: -136.529 where: short stacking energy: -78.469 Base-Backbone interact. energy: -0.634 local terms energy: -93.386909 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -235.950045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.950045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.063828 (E_RNA) where: Base-Base interactions energy: -137.945 where: short stacking energy: -73.345 Base-Backbone interact. energy: -0.168 local terms energy: -97.950559 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -228.503434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.503434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.528689 (E_RNA) where: Base-Base interactions energy: -133.470 where: short stacking energy: -74.479 Base-Backbone interact. energy: -0.001 local terms energy: -95.057039 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -205.512516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.512516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.522373 (E_RNA) where: Base-Base interactions energy: -122.787 where: short stacking energy: -56.930 Base-Backbone interact. energy: -0.358 local terms energy: -82.377020 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -13.562 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: 368 Temperature: 1.250000 Total energy: -202.340426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.340426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.340426 (E_RNA) where: Base-Base interactions energy: -114.649 where: short stacking energy: -58.219 Base-Backbone interact. energy: -0.682 local terms energy: -87.009340 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -10.416 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: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -179.084414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.084414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.281161 (E_RNA) where: Base-Base interactions energy: -105.455 where: short stacking energy: -52.358 Base-Backbone interact. energy: 0.036 local terms energy: -73.862665 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -8.810 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -180.984302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.984302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.114438 (E_RNA) where: Base-Base interactions energy: -110.167 where: short stacking energy: -58.370 Base-Backbone interact. energy: -0.831 local terms energy: -70.116611 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -262.998163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.998163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.004505 (E_RNA) where: Base-Base interactions energy: -154.648 where: short stacking energy: -82.763 Base-Backbone interact. energy: -0.118 local terms energy: -108.238103 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -24.165 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: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -267.659818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.659818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.706315 (E_RNA) where: Base-Base interactions energy: -165.505 where: short stacking energy: -89.959 Base-Backbone interact. energy: -0.001 local terms energy: -102.200503 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -25.941 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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -261.801313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.801313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.954121 (E_RNA) where: Base-Base interactions energy: -157.070 where: short stacking energy: -91.475 Base-Backbone interact. energy: 1.559 local terms energy: -106.442997 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -241.072459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.072459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.126867 (E_RNA) where: Base-Base interactions energy: -146.026 where: short stacking energy: -82.664 Base-Backbone interact. energy: -0.204 local terms energy: -94.897155 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -232.371493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.371493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.424963 (E_RNA) where: Base-Base interactions energy: -144.745 where: short stacking energy: -80.752 Base-Backbone interact. energy: -0.148 local terms energy: -87.532106 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -20.501 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -214.292298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.292298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.332266 (E_RNA) where: Base-Base interactions energy: -132.535 where: short stacking energy: -70.832 Base-Backbone interact. energy: -0.683 local terms energy: -81.114291 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -207.540815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.540815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.654832 (E_RNA) where: Base-Base interactions energy: -121.435 where: short stacking energy: -66.663 Base-Backbone interact. energy: 0.814 local terms energy: -87.033391 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -17.611 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -206.000494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.000494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.708442 (E_RNA) where: Base-Base interactions energy: -125.905 where: short stacking energy: -62.625 Base-Backbone interact. energy: -0.258 local terms energy: -80.545775 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -187.927519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.927519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.200514 (E_RNA) where: Base-Base interactions energy: -113.841 where: short stacking energy: -49.899 Base-Backbone interact. energy: -0.190 local terms energy: -74.169930 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -4.586 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -194.313512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.313512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.478823 (E_RNA) where: Base-Base interactions energy: -114.563 where: short stacking energy: -60.337 Base-Backbone interact. energy: -0.254 local terms energy: -79.662165 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -16.277 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: 370 Temperature: 0.900000 Total energy: -267.655978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.655978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.669689 (E_RNA) where: Base-Base interactions energy: -161.679 where: short stacking energy: -90.871 Base-Backbone interact. energy: -0.393 local terms energy: -105.598454 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -23.849 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: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -255.048008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.048008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.049900 (E_RNA) where: Base-Base interactions energy: -151.822 where: short stacking energy: -83.757 Base-Backbone interact. energy: 1.021 local terms energy: -104.248829 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -24.584 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: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -250.114911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.114911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.119542 (E_RNA) where: Base-Base interactions energy: -151.600 where: short stacking energy: -82.929 Base-Backbone interact. energy: 0.253 local terms energy: -98.772220 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -21.751 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: 370 Temperature: 1.050000 Total energy: -226.673577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.673577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.725464 (E_RNA) where: Base-Base interactions energy: -136.689 where: short stacking energy: -70.150 Base-Backbone interact. energy: -0.249 local terms energy: -89.787090 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -16.151 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: 370 Temperature: 1.100000 Total energy: -243.968516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.968516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.985431 (E_RNA) where: Base-Base interactions energy: -148.979 where: short stacking energy: -86.253 Base-Backbone interact. energy: -0.494 local terms energy: -94.512077 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -23.819 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: 370 Temperature: 1.150000 Total energy: -224.283549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.283549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.284506 (E_RNA) where: Base-Base interactions energy: -139.096 where: short stacking energy: -79.381 Base-Backbone interact. energy: -0.006 local terms energy: -85.182189 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -19.615 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: 370 Temperature: 1.200000 Total energy: -207.445397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.445397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.447980 (E_RNA) where: Base-Base interactions energy: -120.610 where: short stacking energy: -61.367 Base-Backbone interact. energy: -0.216 local terms energy: -86.621978 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -12.568 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: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -204.615338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.615338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.704958 (E_RNA) where: Base-Base interactions energy: -120.277 where: short stacking energy: -61.075 Base-Backbone interact. energy: -0.091 local terms energy: -84.336871 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -12.032 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: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -181.487687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.487687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.578948 (E_RNA) where: Base-Base interactions energy: -107.420 where: short stacking energy: -58.019 Base-Backbone interact. energy: -1.016 local terms energy: -73.143314 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -189.578311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.578311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.661969 (E_RNA) where: Base-Base interactions energy: -115.570 where: short stacking energy: -60.946 Base-Backbone interact. energy: -0.197 local terms energy: -73.894927 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -7.979 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: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -284.301959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.301959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.301959 (E_RNA) where: Base-Base interactions energy: -175.976 where: short stacking energy: -97.343 Base-Backbone interact. energy: -0.071 local terms energy: -108.254736 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -28.119 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: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -259.436913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.436913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.436913 (E_RNA) where: Base-Base interactions energy: -169.189 where: short stacking energy: -82.450 Base-Backbone interact. energy: -0.536 local terms energy: -89.710974 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -20.965 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: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -261.133662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.133662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.173209 (E_RNA) where: Base-Base interactions energy: -153.531 where: short stacking energy: -91.184 Base-Backbone interact. energy: -0.241 local terms energy: -107.401250 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -245.499315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.499315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.505279 (E_RNA) where: Base-Base interactions energy: -148.129 where: short stacking energy: -81.559 Base-Backbone interact. energy: -0.444 local terms energy: -96.932021 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -24.181 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: 371 Temperature: 1.100000 Total energy: -231.652200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.652200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.659021 (E_RNA) where: Base-Base interactions energy: -131.155 where: short stacking energy: -75.077 Base-Backbone interact. energy: -0.006 local terms energy: -100.497995 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -20.909 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: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -206.058692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.058692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.828410 (E_RNA) where: Base-Base interactions energy: -119.032 where: short stacking energy: -71.949 Base-Backbone interact. energy: -0.259 local terms energy: -89.537327 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -221.968151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.968151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.069421 (E_RNA) where: Base-Base interactions energy: -138.945 where: short stacking energy: -77.150 Base-Backbone interact. energy: -0.039 local terms energy: -83.085909 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -24.674 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: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -195.040989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.040989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.195504 (E_RNA) where: Base-Base interactions energy: -120.779 where: short stacking energy: -67.100 Base-Backbone interact. energy: -0.062 local terms energy: -74.354352 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -15.857 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: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -185.044205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.044205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.276338 (E_RNA) where: Base-Base interactions energy: -111.063 where: short stacking energy: -59.188 Base-Backbone interact. energy: -0.012 local terms energy: -74.200771 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -162.679875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.679875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.979185 (E_RNA) where: Base-Base interactions energy: -96.367 where: short stacking energy: -41.054 Base-Backbone interact. energy: -0.366 local terms energy: -66.246020 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: 3.303 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: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -290.984309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.984309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.984309 (E_RNA) where: Base-Base interactions energy: -182.571 where: short stacking energy: -98.252 Base-Backbone interact. energy: -0.535 local terms energy: -107.878292 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -17.423 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: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -273.305099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.305099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.429672 (E_RNA) where: Base-Base interactions energy: -167.319 where: short stacking energy: -99.126 Base-Backbone interact. energy: 1.298 local terms energy: -107.407974 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -258.967433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.967433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.041749 (E_RNA) where: Base-Base interactions energy: -154.065 where: short stacking energy: -89.808 Base-Backbone interact. energy: -0.868 local terms energy: -104.109181 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -28.166 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: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -238.849673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.849673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.906810 (E_RNA) where: Base-Base interactions energy: -137.652 where: short stacking energy: -75.675 Base-Backbone interact. energy: -0.681 local terms energy: -100.574543 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -20.960 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: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -210.228955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.228955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.112107 (E_RNA) where: Base-Base interactions energy: -133.573 where: short stacking energy: -61.997 Base-Backbone interact. energy: -0.326 local terms energy: -80.212905 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -14.777 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -212.914493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.914493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.931326 (E_RNA) where: Base-Base interactions energy: -125.381 where: short stacking energy: -66.152 Base-Backbone interact. energy: -0.012 local terms energy: -87.538467 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -17.258 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: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -194.162987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.162987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.198139 (E_RNA) where: Base-Base interactions energy: -116.729 where: short stacking energy: -57.720 Base-Backbone interact. energy: 1.119 local terms energy: -78.588341 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -14.242 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: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -215.628997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.628997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.628997 (E_RNA) where: Base-Base interactions energy: -126.062 where: short stacking energy: -67.371 Base-Backbone interact. energy: -0.299 local terms energy: -89.268159 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -17.513 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: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -188.354771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.354771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.668604 (E_RNA) where: Base-Base interactions energy: -114.964 where: short stacking energy: -56.091 Base-Backbone interact. energy: -0.579 local terms energy: -73.125577 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -12.167 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -196.082298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.082298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.444933 (E_RNA) where: Base-Base interactions energy: -121.110 where: short stacking energy: -68.872 Base-Backbone interact. energy: 0.352 local terms energy: -75.686551 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -11.483 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: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -269.854558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.854558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.859663 (E_RNA) where: Base-Base interactions energy: -155.766 where: short stacking energy: -92.902 Base-Backbone interact. energy: -0.817 local terms energy: -113.276423 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -28.697 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: 373 Temperature: 0.950000 Total energy: -267.522315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.522315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.110308 (E_RNA) where: Base-Base interactions energy: -160.600 where: short stacking energy: -89.184 Base-Backbone interact. energy: -0.358 local terms energy: -107.151705 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -259.442804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.442804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.565418 (E_RNA) where: Base-Base interactions energy: -161.164 where: short stacking energy: -95.918 Base-Backbone interact. energy: -1.066 local terms energy: -97.334786 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -26.542 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: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -232.296609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.296609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.372774 (E_RNA) where: Base-Base interactions energy: -142.356 where: short stacking energy: -79.868 Base-Backbone interact. energy: -0.777 local terms energy: -89.239994 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -17.782 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: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -221.038608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.038608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.983245 (E_RNA) where: Base-Base interactions energy: -140.999 where: short stacking energy: -65.525 Base-Backbone interact. energy: 0.069 local terms energy: -83.053202 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -227.989585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.989585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.078445 (E_RNA) where: Base-Base interactions energy: -147.981 where: short stacking energy: -73.175 Base-Backbone interact. energy: -0.125 local terms energy: -79.972285 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -18.249 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: 373 Temperature: 1.200000 Total energy: -182.619619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.619619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.648136 (E_RNA) where: Base-Base interactions energy: -105.228 where: short stacking energy: -52.510 Base-Backbone interact. energy: 2.377 local terms energy: -79.796250 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -9.753 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: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -202.597372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.597372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.677494 (E_RNA) where: Base-Base interactions energy: -122.334 where: short stacking energy: -62.179 Base-Backbone interact. energy: -0.010 local terms energy: -80.333440 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -209.404654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.404654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.404654 (E_RNA) where: Base-Base interactions energy: -116.882 where: short stacking energy: -58.757 Base-Backbone interact. energy: -0.313 local terms energy: -92.209606 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -189.479372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.479372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.555515 (E_RNA) where: Base-Base interactions energy: -110.776 where: short stacking energy: -57.118 Base-Backbone interact. energy: -0.102 local terms energy: -78.678450 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -12.849 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: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -279.904851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.904851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.928600 (E_RNA) where: Base-Base interactions energy: -167.072 where: short stacking energy: -102.297 Base-Backbone interact. energy: -0.047 local terms energy: -112.809616 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -24.998 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: 374 Temperature: 0.950000 Total energy: -264.696574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.696574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.713748 (E_RNA) where: Base-Base interactions energy: -161.269 where: short stacking energy: -92.068 Base-Backbone interact. energy: -0.166 local terms energy: -103.278227 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -26.535 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: 374 Temperature: 1.000000 Total energy: -251.907586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.907586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.942804 (E_RNA) where: Base-Base interactions energy: -144.090 where: short stacking energy: -79.435 Base-Backbone interact. energy: -0.159 local terms energy: -107.693697 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -23.619 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: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -242.519508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.519508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.532895 (E_RNA) where: Base-Base interactions energy: -148.466 where: short stacking energy: -75.172 Base-Backbone interact. energy: -0.238 local terms energy: -93.829473 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -226.054060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.054060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.109078 (E_RNA) where: Base-Base interactions energy: -145.762 where: short stacking energy: -77.977 Base-Backbone interact. energy: 2.299 local terms energy: -82.646374 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -15.401 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: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -218.719503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.719503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.415563 (E_RNA) where: Base-Base interactions energy: -137.941 where: short stacking energy: -63.898 Base-Backbone interact. energy: 0.081 local terms energy: -82.554980 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -212.693831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.693831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.988259 (E_RNA) where: Base-Base interactions energy: -121.726 where: short stacking energy: -65.776 Base-Backbone interact. energy: -0.091 local terms energy: -91.170599 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -163.478553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.478553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.624618 (E_RNA) where: Base-Base interactions energy: -99.022 where: short stacking energy: -39.154 Base-Backbone interact. energy: -0.093 local terms energy: -64.509138 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: 0.716 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -193.433130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.433130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.683833 (E_RNA) where: Base-Base interactions energy: -114.452 where: short stacking energy: -61.113 Base-Backbone interact. energy: -0.225 local terms energy: -79.007057 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -14.193 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: 374 Temperature: 1.350000 Total energy: -183.641356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.641356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.832581 (E_RNA) where: Base-Base interactions energy: -106.169 where: short stacking energy: -44.766 Base-Backbone interact. energy: 0.169 local terms energy: -77.832295 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -13.534 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: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -278.145431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.145431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.145431 (E_RNA) where: Base-Base interactions energy: -169.707 where: short stacking energy: -103.073 Base-Backbone interact. energy: -0.001 local terms energy: -108.437454 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -266.478856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.478856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.609928 (E_RNA) where: Base-Base interactions energy: -164.130 where: short stacking energy: -97.387 Base-Backbone interact. energy: -0.126 local terms energy: -102.354365 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -242.767371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.767371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.778089 (E_RNA) where: Base-Base interactions energy: -143.065 where: short stacking energy: -82.890 Base-Backbone interact. energy: -0.347 local terms energy: -99.366285 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -20.961 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: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -235.331531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.331531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.343586 (E_RNA) where: Base-Base interactions energy: -142.720 where: short stacking energy: -72.443 Base-Backbone interact. energy: -0.331 local terms energy: -92.292538 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -210.213233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.213233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.287886 (E_RNA) where: Base-Base interactions energy: -124.655 where: short stacking energy: -56.345 Base-Backbone interact. energy: -0.032 local terms energy: -85.601173 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -14.356 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: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -213.686193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.686193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.110409 (E_RNA) where: Base-Base interactions energy: -127.062 where: short stacking energy: -73.919 Base-Backbone interact. energy: -0.059 local terms energy: -88.989468 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -22.450 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: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -235.007319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.007319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.036185 (E_RNA) where: Base-Base interactions energy: -139.382 where: short stacking energy: -82.544 Base-Backbone interact. energy: -0.175 local terms energy: -95.479338 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -20.691 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: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -194.761494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.761494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.848225 (E_RNA) where: Base-Base interactions energy: -123.401 where: short stacking energy: -55.035 Base-Backbone interact. energy: -0.309 local terms energy: -71.138641 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -8.489 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -173.023630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.023630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.737411 (E_RNA) where: Base-Base interactions energy: -102.087 where: short stacking energy: -47.844 Base-Backbone interact. energy: 0.746 local terms energy: -72.396267 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -193.088599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.088599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.261721 (E_RNA) where: Base-Base interactions energy: -111.264 where: short stacking energy: -58.101 Base-Backbone interact. energy: -0.072 local terms energy: -81.926151 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -279.623356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.623356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.651244 (E_RNA) where: Base-Base interactions energy: -170.683 where: short stacking energy: -101.311 Base-Backbone interact. energy: -1.977 local terms energy: -106.991284 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -254.546423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.546423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.546423 (E_RNA) where: Base-Base interactions energy: -154.522 where: short stacking energy: -89.789 Base-Backbone interact. energy: -0.546 local terms energy: -99.478132 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -25.992 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: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -257.156747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.156747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.211183 (E_RNA) where: Base-Base interactions energy: -158.152 where: short stacking energy: -87.126 Base-Backbone interact. energy: -0.417 local terms energy: -98.641931 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -25.952 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: 376 Temperature: 1.050000 Total energy: -227.682736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.682736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.685638 (E_RNA) where: Base-Base interactions energy: -130.181 where: short stacking energy: -69.323 Base-Backbone interact. energy: -0.072 local terms energy: -97.432959 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -228.011911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.011911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.041165 (E_RNA) where: Base-Base interactions energy: -137.380 where: short stacking energy: -70.714 Base-Backbone interact. energy: -0.165 local terms energy: -90.496172 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -20.260 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: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -191.906826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.906826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.821656 (E_RNA) where: Base-Base interactions energy: -115.784 where: short stacking energy: -56.904 Base-Backbone interact. energy: -0.125 local terms energy: -77.911824 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -11.959 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -202.748403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.748403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.749806 (E_RNA) where: Base-Base interactions energy: -127.229 where: short stacking energy: -72.292 Base-Backbone interact. energy: -0.114 local terms energy: -75.406534 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -17.392 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -221.733350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.733350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.733350 (E_RNA) where: Base-Base interactions energy: -132.315 where: short stacking energy: -75.284 Base-Backbone interact. energy: -0.117 local terms energy: -89.301449 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -20.437 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: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -178.356021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.356021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.466298 (E_RNA) where: Base-Base interactions energy: -119.588 where: short stacking energy: -59.581 Base-Backbone interact. energy: -0.250 local terms energy: -58.628851 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -5.045 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -8.961 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: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -177.920779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.920779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.953832 (E_RNA) where: Base-Base interactions energy: -109.223 where: short stacking energy: -61.098 Base-Backbone interact. energy: -0.407 local terms energy: -68.323246 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -0.257 tors. eta vs tors. theta energy: -14.453 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: 377 Temperature: 0.900000 Total energy: -280.321307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.321307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.321307 (E_RNA) where: Base-Base interactions energy: -180.765 where: short stacking energy: -104.766 Base-Backbone interact. energy: -0.017 local terms energy: -99.539854 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -25.786 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: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -267.211104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.211104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.741081 (E_RNA) where: Base-Base interactions energy: -161.233 where: short stacking energy: -90.247 Base-Backbone interact. energy: -0.066 local terms energy: -106.442214 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -27.341 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: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -269.699343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.699343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.850220 (E_RNA) where: Base-Base interactions energy: -175.136 where: short stacking energy: -100.682 Base-Backbone interact. energy: -0.052 local terms energy: -94.662007 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -248.163120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.163120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.237461 (E_RNA) where: Base-Base interactions energy: -146.325 where: short stacking energy: -79.901 Base-Backbone interact. energy: -0.805 local terms energy: -101.107967 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -21.548 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: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -238.453859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.453859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.507594 (E_RNA) where: Base-Base interactions energy: -143.214 where: short stacking energy: -76.733 Base-Backbone interact. energy: -0.028 local terms energy: -95.265593 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -18.348 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: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -221.982177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.982177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.441075 (E_RNA) where: Base-Base interactions energy: -130.932 where: short stacking energy: -71.293 Base-Backbone interact. energy: -0.382 local terms energy: -91.126599 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -196.032544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.032544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.085990 (E_RNA) where: Base-Base interactions energy: -125.977 where: short stacking energy: -55.879 Base-Backbone interact. energy: -0.177 local terms energy: -71.931667 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -6.251 Dist. restrs. and SS energy: 2.053 (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: 377 Temperature: 1.250000 Total energy: -187.161289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.161289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.161289 (E_RNA) where: Base-Base interactions energy: -107.422 where: short stacking energy: -47.669 Base-Backbone interact. energy: -0.327 local terms energy: -79.412802 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -8.628 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -202.323149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.323149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.354499 (E_RNA) where: Base-Base interactions energy: -124.239 where: short stacking energy: -63.577 Base-Backbone interact. energy: 0.342 local terms energy: -78.457825 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -12.810 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: 377 Temperature: 1.350000 Total energy: -198.259979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.259979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.483781 (E_RNA) where: Base-Base interactions energy: -118.950 where: short stacking energy: -57.758 Base-Backbone interact. energy: -0.111 local terms energy: -79.423359 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -15.875 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: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -281.961500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.961500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.002216 (E_RNA) where: Base-Base interactions energy: -173.724 where: short stacking energy: -96.685 Base-Backbone interact. energy: -0.269 local terms energy: -108.009210 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -24.902 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: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -268.550706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.550706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.644836 (E_RNA) where: Base-Base interactions energy: -159.401 where: short stacking energy: -83.692 Base-Backbone interact. energy: -1.115 local terms energy: -108.128632 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -254.365789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.365789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.598392 (E_RNA) where: Base-Base interactions energy: -160.905 where: short stacking energy: -82.613 Base-Backbone interact. energy: -0.581 local terms energy: -93.111680 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -258.095529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.095529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.124425 (E_RNA) where: Base-Base interactions energy: -153.590 where: short stacking energy: -79.064 Base-Backbone interact. energy: -0.038 local terms energy: -104.496001 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -29.111 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: 378 Temperature: 1.100000 Total energy: -229.087321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.087321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.106278 (E_RNA) where: Base-Base interactions energy: -139.059 where: short stacking energy: -74.291 Base-Backbone interact. energy: -0.454 local terms energy: -89.592772 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -17.137 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: 378 Temperature: 1.150000 Total energy: -222.932245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.932245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.972797 (E_RNA) where: Base-Base interactions energy: -132.694 where: short stacking energy: -73.579 Base-Backbone interact. energy: -0.095 local terms energy: -90.183077 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -19.139 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: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -197.307992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.307992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.319000 (E_RNA) where: Base-Base interactions energy: -113.375 where: short stacking energy: -60.798 Base-Backbone interact. energy: 0.113 local terms energy: -84.056828 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -11.547 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: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -190.903529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.903529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.646260 (E_RNA) where: Base-Base interactions energy: -114.963 where: short stacking energy: -63.024 Base-Backbone interact. energy: 0.995 local terms energy: -79.678193 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -191.524587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.524587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.672360 (E_RNA) where: Base-Base interactions energy: -116.646 where: short stacking energy: -57.902 Base-Backbone interact. energy: 0.118 local terms energy: -75.144476 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -16.476 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: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -176.840856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.840856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.539532 (E_RNA) where: Base-Base interactions energy: -114.006 where: short stacking energy: -56.475 Base-Backbone interact. energy: 0.999 local terms energy: -69.532387 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -9.614 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -288.148298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.148298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.162556 (E_RNA) where: Base-Base interactions energy: -178.775 where: short stacking energy: -109.653 Base-Backbone interact. energy: -0.277 local terms energy: -109.110669 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -253.111333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.111333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.222901 (E_RNA) where: Base-Base interactions energy: -158.043 where: short stacking energy: -93.478 Base-Backbone interact. energy: -0.139 local terms energy: -95.041562 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -21.268 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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -251.810646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.810646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.895087 (E_RNA) where: Base-Base interactions energy: -152.219 where: short stacking energy: -84.992 Base-Backbone interact. energy: -0.012 local terms energy: -99.663840 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -241.055168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.055168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.055168 (E_RNA) where: Base-Base interactions energy: -152.911 where: short stacking energy: -79.445 Base-Backbone interact. energy: -0.044 local terms energy: -88.100134 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -19.291 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: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -230.782719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.782719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.819168 (E_RNA) where: Base-Base interactions energy: -141.435 where: short stacking energy: -75.637 Base-Backbone interact. energy: 0.217 local terms energy: -89.601505 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -16.388 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: 379 Temperature: 1.150000 Total energy: -211.099197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.099197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.193900 (E_RNA) where: Base-Base interactions energy: -127.149 where: short stacking energy: -67.490 Base-Backbone interact. energy: -0.883 local terms energy: -83.161637 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -15.538 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: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -212.814466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.814466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.854694 (E_RNA) where: Base-Base interactions energy: -135.962 where: short stacking energy: -63.035 Base-Backbone interact. energy: 0.129 local terms energy: -77.021666 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -14.534 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: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -189.719841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.719841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.737316 (E_RNA) where: Base-Base interactions energy: -114.560 where: short stacking energy: -55.331 Base-Backbone interact. energy: -0.177 local terms energy: -75.000977 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -13.748 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: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -209.286532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.286532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.668371 (E_RNA) where: Base-Base interactions energy: -131.589 where: short stacking energy: -56.172 Base-Backbone interact. energy: -0.502 local terms energy: -79.577163 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -8.655 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -177.172270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.172270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.743605 (E_RNA) where: Base-Base interactions energy: -109.663 where: short stacking energy: -57.186 Base-Backbone interact. energy: -1.325 local terms energy: -66.755581 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -9.901 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -281.239709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.239709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.239709 (E_RNA) where: Base-Base interactions energy: -172.501 where: short stacking energy: -103.579 Base-Backbone interact. energy: 0.060 local terms energy: -108.798638 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -29.295 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: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -263.952113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.952113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.178740 (E_RNA) where: Base-Base interactions energy: -158.788 where: short stacking energy: -88.729 Base-Backbone interact. energy: -0.356 local terms energy: -105.034096 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -262.298846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.298846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.599625 (E_RNA) where: Base-Base interactions energy: -169.430 where: short stacking energy: -88.478 Base-Backbone interact. energy: 1.010 local terms energy: -94.179667 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -24.287 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: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -242.389019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.389019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.591110 (E_RNA) where: Base-Base interactions energy: -152.225 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.011 local terms energy: -90.354595 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -25.650 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: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -208.296707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.296707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.296707 (E_RNA) where: Base-Base interactions energy: -124.295 where: short stacking energy: -56.540 Base-Backbone interact. energy: -0.327 local terms energy: -83.674513 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -12.347 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: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -205.990566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.990566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.990566 (E_RNA) where: Base-Base interactions energy: -129.995 where: short stacking energy: -72.515 Base-Backbone interact. energy: -0.566 local terms energy: -75.429248 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -10.136 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -20.830 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: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -199.408318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.408318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.761938 (E_RNA) where: Base-Base interactions energy: -123.963 where: short stacking energy: -69.427 Base-Backbone interact. energy: -0.556 local terms energy: -75.243630 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -184.556019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.556019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.730287 (E_RNA) where: Base-Base interactions energy: -107.558 where: short stacking energy: -52.821 Base-Backbone interact. energy: 0.957 local terms energy: -78.130224 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -8.011 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: 380 Temperature: 1.300000 Total energy: -205.811669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.811669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.892512 (E_RNA) where: Base-Base interactions energy: -126.660 where: short stacking energy: -66.338 Base-Backbone interact. energy: -0.065 local terms energy: -79.167530 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -19.232 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: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -176.069026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.069026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.522184 (E_RNA) where: Base-Base interactions energy: -108.622 where: short stacking energy: -55.883 Base-Backbone interact. energy: -1.384 local terms energy: -70.516539 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -10.426 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -276.341629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.341629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.381387 (E_RNA) where: Base-Base interactions energy: -162.430 where: short stacking energy: -98.735 Base-Backbone interact. energy: -0.869 local terms energy: -113.082316 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -29.336 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: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -268.681907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.681907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.681907 (E_RNA) where: Base-Base interactions energy: -165.766 where: short stacking energy: -86.971 Base-Backbone interact. energy: -0.095 local terms energy: -102.820838 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -27.005 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: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -254.576081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.576081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.603796 (E_RNA) where: Base-Base interactions energy: -156.276 where: short stacking energy: -88.599 Base-Backbone interact. energy: 0.065 local terms energy: -98.392665 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -25.723 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: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -220.775261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.775261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.775261 (E_RNA) where: Base-Base interactions energy: -125.053 where: short stacking energy: -65.088 Base-Backbone interact. energy: -0.086 local terms energy: -95.636166 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -19.615 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: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -235.393294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.393294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.412651 (E_RNA) where: Base-Base interactions energy: -140.697 where: short stacking energy: -75.689 Base-Backbone interact. energy: -0.327 local terms energy: -94.388415 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -23.515 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -203.745148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.745148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.900036 (E_RNA) where: Base-Base interactions energy: -124.965 where: short stacking energy: -71.183 Base-Backbone interact. energy: 1.145 local terms energy: -82.080349 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -191.654437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.654437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.663796 (E_RNA) where: Base-Base interactions energy: -119.229 where: short stacking energy: -57.780 Base-Backbone interact. energy: -1.554 local terms energy: -70.880186 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -9.985 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: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -200.508765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.508765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.854367 (E_RNA) where: Base-Base interactions energy: -117.002 where: short stacking energy: -64.641 Base-Backbone interact. energy: 0.351 local terms energy: -84.203610 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -14.132 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -188.503303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.503303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.845203 (E_RNA) where: Base-Base interactions energy: -108.181 where: short stacking energy: -59.606 Base-Backbone interact. energy: -0.890 local terms energy: -79.774382 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -14.561 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: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -167.126539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.126539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.833579 (E_RNA) where: Base-Base interactions energy: -98.036 where: short stacking energy: -42.947 Base-Backbone interact. energy: 0.098 local terms energy: -70.895540 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -273.879715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.879715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.426105 (E_RNA) where: Base-Base interactions energy: -170.235 where: short stacking energy: -95.969 Base-Backbone interact. energy: -0.478 local terms energy: -103.713874 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -270.876943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.876943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.889835 (E_RNA) where: Base-Base interactions energy: -165.758 where: short stacking energy: -97.403 Base-Backbone interact. energy: -0.521 local terms energy: -104.610334 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -269.170550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.170550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.179369 (E_RNA) where: Base-Base interactions energy: -167.253 where: short stacking energy: -94.660 Base-Backbone interact. energy: -0.931 local terms energy: -100.995946 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -215.136347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.136347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.175836 (E_RNA) where: Base-Base interactions energy: -128.091 where: short stacking energy: -71.559 Base-Backbone interact. energy: -0.461 local terms energy: -86.623492 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -242.638310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.638310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.722711 (E_RNA) where: Base-Base interactions energy: -149.860 where: short stacking energy: -85.819 Base-Backbone interact. energy: -0.031 local terms energy: -92.831943 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -25.007 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: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -215.129397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.129397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.571654 (E_RNA) where: Base-Base interactions energy: -130.516 where: short stacking energy: -67.880 Base-Backbone interact. energy: -0.110 local terms energy: -89.945697 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -195.892886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.892886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.892886 (E_RNA) where: Base-Base interactions energy: -113.935 where: short stacking energy: -56.602 Base-Backbone interact. energy: 0.332 local terms energy: -82.289886 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -12.720 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: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -203.204174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.204174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.269429 (E_RNA) where: Base-Base interactions energy: -121.909 where: short stacking energy: -66.602 Base-Backbone interact. energy: -0.099 local terms energy: -81.262114 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -10.601 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: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -176.292917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.292917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.121086 (E_RNA) where: Base-Base interactions energy: -113.875 where: short stacking energy: -53.770 Base-Backbone interact. energy: 1.606 local terms energy: -66.851451 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -190.522888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.522888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.531587 (E_RNA) where: Base-Base interactions energy: -122.595 where: short stacking energy: -56.151 Base-Backbone interact. energy: -0.268 local terms energy: -67.669030 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -11.898 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: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -270.807405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.807405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.824972 (E_RNA) where: Base-Base interactions energy: -161.975 where: short stacking energy: -90.438 Base-Backbone interact. energy: -0.050 local terms energy: -108.800441 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -274.387907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.387907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.262033 (E_RNA) where: Base-Base interactions energy: -166.197 where: short stacking energy: -93.714 Base-Backbone interact. energy: -0.003 local terms energy: -109.062114 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -268.798053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.798053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.825638 (E_RNA) where: Base-Base interactions energy: -164.731 where: short stacking energy: -92.519 Base-Backbone interact. energy: -0.004 local terms energy: -104.091392 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -244.758525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.758525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.759882 (E_RNA) where: Base-Base interactions energy: -157.359 where: short stacking energy: -78.093 Base-Backbone interact. energy: -0.112 local terms energy: -87.289674 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -221.738341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.738341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.738341 (E_RNA) where: Base-Base interactions energy: -143.384 where: short stacking energy: -66.531 Base-Backbone interact. energy: -0.755 local terms energy: -77.599020 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -10.335 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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -204.422334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.422334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.355760 (E_RNA) where: Base-Base interactions energy: -129.189 where: short stacking energy: -77.801 Base-Backbone interact. energy: 1.524 local terms energy: -79.690560 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -232.497624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.497624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.574412 (E_RNA) where: Base-Base interactions energy: -144.726 where: short stacking energy: -79.744 Base-Backbone interact. energy: -0.013 local terms energy: -87.835149 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -19.251 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: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -190.260404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.260404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.593306 (E_RNA) where: Base-Base interactions energy: -108.947 where: short stacking energy: -46.474 Base-Backbone interact. energy: -1.150 local terms energy: -82.496151 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -8.917 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -185.563733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.563733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.651708 (E_RNA) where: Base-Base interactions energy: -104.478 where: short stacking energy: -51.199 Base-Backbone interact. energy: -0.262 local terms energy: -80.911491 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -6.900 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: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -169.073018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.073018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.530877 (E_RNA) where: Base-Base interactions energy: -100.110 where: short stacking energy: -45.328 Base-Backbone interact. energy: -0.169 local terms energy: -71.251675 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -274.944582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.944582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.987267 (E_RNA) where: Base-Base interactions energy: -172.808 where: short stacking energy: -102.813 Base-Backbone interact. energy: 0.744 local terms energy: -102.922929 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -26.411 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: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -259.833683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.833683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.093390 (E_RNA) where: Base-Base interactions energy: -154.888 where: short stacking energy: -93.319 Base-Backbone interact. energy: -0.046 local terms energy: -105.159148 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -27.114 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: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -247.998241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.998241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.999713 (E_RNA) where: Base-Base interactions energy: -149.603 where: short stacking energy: -81.287 Base-Backbone interact. energy: -0.024 local terms energy: -98.373154 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -25.433 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: 384 Temperature: 1.050000 Total energy: -239.595741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.595741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.606971 (E_RNA) where: Base-Base interactions energy: -147.749 where: short stacking energy: -86.450 Base-Backbone interact. energy: -0.031 local terms energy: -91.826796 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -21.212 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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -210.317631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.317631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.434383 (E_RNA) where: Base-Base interactions energy: -125.811 where: short stacking energy: -75.893 Base-Backbone interact. energy: -0.745 local terms energy: -86.878673 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -16.204 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -214.649208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.649208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.681272 (E_RNA) where: Base-Base interactions energy: -126.770 where: short stacking energy: -63.631 Base-Backbone interact. energy: 0.853 local terms energy: -88.763970 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -20.793 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: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -218.342121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.342121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.406035 (E_RNA) where: Base-Base interactions energy: -129.358 where: short stacking energy: -73.824 Base-Backbone interact. energy: 1.435 local terms energy: -90.482915 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -18.108 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: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -200.165292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.165292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.209895 (E_RNA) where: Base-Base interactions energy: -110.558 where: short stacking energy: -54.877 Base-Backbone interact. energy: 0.040 local terms energy: -89.691486 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -14.541 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: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -205.211676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.211676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.546233 (E_RNA) where: Base-Base interactions energy: -130.336 where: short stacking energy: -70.047 Base-Backbone interact. energy: -0.089 local terms energy: -75.121486 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -17.245 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: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -169.302859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.302859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.599170 (E_RNA) where: Base-Base interactions energy: -97.780 where: short stacking energy: -51.604 Base-Backbone interact. energy: 0.677 local terms energy: -72.496084 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -270.419006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.419006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.571898 (E_RNA) where: Base-Base interactions energy: -169.997 where: short stacking energy: -87.054 Base-Backbone interact. energy: 0.038 local terms energy: -100.613149 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -26.203 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: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -250.925374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.925374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.930157 (E_RNA) where: Base-Base interactions energy: -150.010 where: short stacking energy: -91.876 Base-Backbone interact. energy: -0.624 local terms energy: -100.296979 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -20.957 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: 385 Temperature: 1.000000 Total energy: -244.043890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.043890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.043890 (E_RNA) where: Base-Base interactions energy: -147.857 where: short stacking energy: -81.725 Base-Backbone interact. energy: -0.022 local terms energy: -96.165778 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -22.643 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: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -231.584531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.584531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.691144 (E_RNA) where: Base-Base interactions energy: -139.436 where: short stacking energy: -85.319 Base-Backbone interact. energy: -0.856 local terms energy: -93.398892 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -228.141126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.141126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.218361 (E_RNA) where: Base-Base interactions energy: -144.982 where: short stacking energy: -78.290 Base-Backbone interact. energy: -0.363 local terms energy: -82.872535 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -215.180927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.180927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.202287 (E_RNA) where: Base-Base interactions energy: -125.684 where: short stacking energy: -62.355 Base-Backbone interact. energy: -0.647 local terms energy: -88.871248 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -214.919653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.919653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.982255 (E_RNA) where: Base-Base interactions energy: -134.526 where: short stacking energy: -66.200 Base-Backbone interact. energy: -0.138 local terms energy: -80.317729 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -15.808 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: 385 Temperature: 1.250000 Total energy: -203.918250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.918250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.918250 (E_RNA) where: Base-Base interactions energy: -134.344 where: short stacking energy: -72.597 Base-Backbone interact. energy: 2.176 local terms energy: -71.749747 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.000 (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: 385 Temperature: 1.300000 Total energy: -189.249634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.249634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.249634 (E_RNA) where: Base-Base interactions energy: -105.181 where: short stacking energy: -56.121 Base-Backbone interact. energy: 0.730 local terms energy: -84.798119 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (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: 385 Temperature: 1.350000 Total energy: -203.905306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.905306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.908720 (E_RNA) where: Base-Base interactions energy: -121.651 where: short stacking energy: -56.730 Base-Backbone interact. energy: -0.195 local terms energy: -82.062274 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -10.053 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: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -250.483275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.483275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.496697 (E_RNA) where: Base-Base interactions energy: -143.932 where: short stacking energy: -75.810 Base-Backbone interact. energy: -1.181 local terms energy: -105.383688 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -21.766 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: 386 Temperature: 0.950000 Total energy: -277.253767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.253767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.357413 (E_RNA) where: Base-Base interactions energy: -172.056 where: short stacking energy: -92.282 Base-Backbone interact. energy: -0.001 local terms energy: -105.299984 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -235.949721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.949721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.083824 (E_RNA) where: Base-Base interactions energy: -145.743 where: short stacking energy: -79.982 Base-Backbone interact. energy: 0.398 local terms energy: -93.739103 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -233.458697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.458697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.470699 (E_RNA) where: Base-Base interactions energy: -145.384 where: short stacking energy: -74.837 Base-Backbone interact. energy: -0.300 local terms energy: -87.787265 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -15.004 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: 386 Temperature: 1.100000 Total energy: -229.134005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.134005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.211539 (E_RNA) where: Base-Base interactions energy: -139.787 where: short stacking energy: -78.495 Base-Backbone interact. energy: 0.776 local terms energy: -90.200400 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -19.228 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: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -220.700706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.700706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.769885 (E_RNA) where: Base-Base interactions energy: -140.444 where: short stacking energy: -81.013 Base-Backbone interact. energy: 2.105 local terms energy: -82.431152 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -17.911 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: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -208.978314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.978314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.987540 (E_RNA) where: Base-Base interactions energy: -133.795 where: short stacking energy: -64.977 Base-Backbone interact. energy: -0.424 local terms energy: -74.768952 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -14.183 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: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -192.161874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.161874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.424394 (E_RNA) where: Base-Base interactions energy: -110.875 where: short stacking energy: -63.018 Base-Backbone interact. energy: -0.368 local terms energy: -81.181643 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -15.457 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: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -199.055239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.055239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.131986 (E_RNA) where: Base-Base interactions energy: -127.592 where: short stacking energy: -63.361 Base-Backbone interact. energy: 2.371 local terms energy: -73.910991 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -13.170 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: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -202.751076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.751076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.072253 (E_RNA) where: Base-Base interactions energy: -119.527 where: short stacking energy: -60.744 Base-Backbone interact. energy: -0.795 local terms energy: -82.749694 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -16.313 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -263.632474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.632474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.662506 (E_RNA) where: Base-Base interactions energy: -159.724 where: short stacking energy: -97.164 Base-Backbone interact. energy: -0.224 local terms energy: -103.714610 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -276.269100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.269100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.294394 (E_RNA) where: Base-Base interactions energy: -173.118 where: short stacking energy: -97.659 Base-Backbone interact. energy: -0.118 local terms energy: -103.058052 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -30.808 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: 387 Temperature: 1.000000 Total energy: -237.685554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.685554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.999860 (E_RNA) where: Base-Base interactions energy: -144.884 where: short stacking energy: -92.917 Base-Backbone interact. energy: -0.126 local terms energy: -94.989351 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -230.634382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.634382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.754798 (E_RNA) where: Base-Base interactions energy: -137.600 where: short stacking energy: -77.277 Base-Backbone interact. energy: -0.246 local terms energy: -92.909388 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -19.655 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: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -219.351442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.351442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.421261 (E_RNA) where: Base-Base interactions energy: -137.471 where: short stacking energy: -61.888 Base-Backbone interact. energy: -0.422 local terms energy: -81.528308 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -19.560 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: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -217.501510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.501510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.558620 (E_RNA) where: Base-Base interactions energy: -129.633 where: short stacking energy: -74.120 Base-Backbone interact. energy: -0.164 local terms energy: -87.761389 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -16.866 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: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -199.515412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.515412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.515412 (E_RNA) where: Base-Base interactions energy: -123.951 where: short stacking energy: -55.682 Base-Backbone interact. energy: 0.170 local terms energy: -75.734675 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -9.254 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: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -210.646969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.646969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.985932 (E_RNA) where: Base-Base interactions energy: -137.124 where: short stacking energy: -73.619 Base-Backbone interact. energy: 0.429 local terms energy: -74.291103 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -18.912 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: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -180.481589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.481589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.496550 (E_RNA) where: Base-Base interactions energy: -112.506 where: short stacking energy: -50.742 Base-Backbone interact. energy: 1.403 local terms energy: -69.393591 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -13.162 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: 387 Temperature: 1.350000 Total energy: -186.478199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.478199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.621661 (E_RNA) where: Base-Base interactions energy: -106.270 where: short stacking energy: -51.778 Base-Backbone interact. energy: -0.041 local terms energy: -80.311000 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -12.282 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: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -265.449883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.449883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.449883 (E_RNA) where: Base-Base interactions energy: -164.130 where: short stacking energy: -88.253 Base-Backbone interact. energy: -0.237 local terms energy: -101.082892 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -25.794 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: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -268.255533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.255533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.277656 (E_RNA) where: Base-Base interactions energy: -171.768 where: short stacking energy: -98.892 Base-Backbone interact. energy: -1.037 local terms energy: -95.472328 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -26.590 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: 388 Temperature: 1.000000 Total energy: -255.540513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.540513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.611175 (E_RNA) where: Base-Base interactions energy: -155.208 where: short stacking energy: -79.308 Base-Backbone interact. energy: -0.676 local terms energy: -99.726997 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -242.697192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.697192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.584052 (E_RNA) where: Base-Base interactions energy: -143.332 where: short stacking energy: -85.673 Base-Backbone interact. energy: -0.852 local terms energy: -101.399669 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -226.539397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.539397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.588521 (E_RNA) where: Base-Base interactions energy: -132.307 where: short stacking energy: -66.617 Base-Backbone interact. energy: -0.132 local terms energy: -94.150071 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -17.978 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: 388 Temperature: 1.150000 Total energy: -233.670476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.670476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.738509 (E_RNA) where: Base-Base interactions energy: -142.496 where: short stacking energy: -69.461 Base-Backbone interact. energy: -0.435 local terms energy: -90.807245 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -21.784 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: 388 Temperature: 1.200000 Total energy: -208.545310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.545310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.579194 (E_RNA) where: Base-Base interactions energy: -126.676 where: short stacking energy: -65.533 Base-Backbone interact. energy: -0.795 local terms energy: -81.107980 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -16.866 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -205.221301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.221301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.415520 (E_RNA) where: Base-Base interactions energy: -123.193 where: short stacking energy: -69.581 Base-Backbone interact. energy: -0.738 local terms energy: -81.485134 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -198.177322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.177322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.397818 (E_RNA) where: Base-Base interactions energy: -124.020 where: short stacking energy: -56.714 Base-Backbone interact. energy: -0.044 local terms energy: -74.334269 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -13.199 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: 388 Temperature: 1.350000 Total energy: -165.123738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.123738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.940103 (E_RNA) where: Base-Base interactions energy: -92.849 where: short stacking energy: -45.167 Base-Backbone interact. energy: -0.091 local terms energy: -75.000486 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -269.542713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.542713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.979101 (E_RNA) where: Base-Base interactions energy: -165.248 where: short stacking energy: -84.436 Base-Backbone interact. energy: -0.489 local terms energy: -104.242221 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -276.469459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.469459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.488299 (E_RNA) where: Base-Base interactions energy: -168.410 where: short stacking energy: -89.081 Base-Backbone interact. energy: -0.214 local terms energy: -107.864080 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -30.093 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: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -244.957866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.957866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.976143 (E_RNA) where: Base-Base interactions energy: -146.254 where: short stacking energy: -82.427 Base-Backbone interact. energy: -0.110 local terms energy: -98.612373 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -20.666 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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -231.599716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.599716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.153218 (E_RNA) where: Base-Base interactions energy: -137.952 where: short stacking energy: -84.354 Base-Backbone interact. energy: -0.468 local terms energy: -95.732882 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -227.931260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.931260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.931260 (E_RNA) where: Base-Base interactions energy: -143.149 where: short stacking energy: -61.032 Base-Backbone interact. energy: -0.348 local terms energy: -84.434888 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -10.175 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: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -233.487094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.487094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.524257 (E_RNA) where: Base-Base interactions energy: -145.743 where: short stacking energy: -80.658 Base-Backbone interact. energy: -0.036 local terms energy: -87.745555 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -22.899 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: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -217.518036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.518036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.579426 (E_RNA) where: Base-Base interactions energy: -134.624 where: short stacking energy: -68.383 Base-Backbone interact. energy: -0.164 local terms energy: -82.792373 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -202.533126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.533126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.607841 (E_RNA) where: Base-Base interactions energy: -112.386 where: short stacking energy: -55.579 Base-Backbone interact. energy: -0.136 local terms energy: -90.085885 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -17.526 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: 389 Temperature: 1.300000 Total energy: -195.499741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.499741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.589632 (E_RNA) where: Base-Base interactions energy: -119.127 where: short stacking energy: -52.025 Base-Backbone interact. energy: 0.002 local terms energy: -76.464476 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -7.865 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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -169.663574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.663574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.516558 (E_RNA) where: Base-Base interactions energy: -104.426 where: short stacking energy: -52.423 Base-Backbone interact. energy: -0.557 local terms energy: -67.533580 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -10.940 Dist. restrs. and SS energy: 2.853 (S_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: -265.606886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.606886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.681556 (E_RNA) where: Base-Base interactions energy: -166.161 where: short stacking energy: -89.908 Base-Backbone interact. energy: 0.334 local terms energy: -99.855411 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -266.428793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.428793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.509916 (E_RNA) where: Base-Base interactions energy: -155.439 where: short stacking energy: -90.448 Base-Backbone interact. energy: -0.037 local terms energy: -111.034134 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -260.540361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.540361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.568217 (E_RNA) where: Base-Base interactions energy: -151.844 where: short stacking energy: -87.720 Base-Backbone interact. energy: -0.150 local terms energy: -108.573948 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -238.931953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.931953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.304266 (E_RNA) where: Base-Base interactions energy: -138.038 where: short stacking energy: -87.018 Base-Backbone interact. energy: -0.191 local terms energy: -103.075961 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -256.714959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.714959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.714959 (E_RNA) where: Base-Base interactions energy: -155.740 where: short stacking energy: -79.214 Base-Backbone interact. energy: -0.206 local terms energy: -100.768959 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.000 (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: -209.326405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.326405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.398030 (E_RNA) where: Base-Base interactions energy: -120.499 where: short stacking energy: -67.678 Base-Backbone interact. energy: 0.156 local terms energy: -89.054829 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -15.294 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: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -214.795296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.795296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.795296 (E_RNA) where: Base-Base interactions energy: -125.367 where: short stacking energy: -62.902 Base-Backbone interact. energy: -0.063 local terms energy: -89.365562 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -15.924 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: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -183.789028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.789028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.999090 (E_RNA) where: Base-Base interactions energy: -99.764 where: short stacking energy: -50.046 Base-Backbone interact. energy: -0.076 local terms energy: -84.159452 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -178.759471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.759471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.594359 (E_RNA) where: Base-Base interactions energy: -113.904 where: short stacking energy: -52.158 Base-Backbone interact. energy: -0.310 local terms energy: -67.380056 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -9.122 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -191.401687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.401687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.401687 (E_RNA) where: Base-Base interactions energy: -114.917 where: short stacking energy: -56.457 Base-Backbone interact. energy: -0.127 local terms energy: -76.357635 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 0.000 (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: -264.146582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.146582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.279030 (E_RNA) where: Base-Base interactions energy: -158.932 where: short stacking energy: -91.751 Base-Backbone interact. energy: -0.194 local terms energy: -105.153110 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -267.222581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.222581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.259240 (E_RNA) where: Base-Base interactions energy: -168.115 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.002 local terms energy: -99.142092 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -25.060 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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -265.526651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.526651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.535181 (E_RNA) where: Base-Base interactions energy: -157.418 where: short stacking energy: -91.418 Base-Backbone interact. energy: -0.274 local terms energy: -107.843465 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -29.328 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: 391 Temperature: 1.050000 Total energy: -234.447326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.447326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.448070 (E_RNA) where: Base-Base interactions energy: -144.346 where: short stacking energy: -67.682 Base-Backbone interact. energy: 3.146 local terms energy: -93.248063 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -20.622 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: 391 Temperature: 1.100000 Total energy: -222.784613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.784613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.241094 (E_RNA) where: Base-Base interactions energy: -129.179 where: short stacking energy: -68.841 Base-Backbone interact. energy: -0.373 local terms energy: -95.689070 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -229.277468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.277468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.509869 (E_RNA) where: Base-Base interactions energy: -140.480 where: short stacking energy: -72.015 Base-Backbone interact. energy: -0.048 local terms energy: -88.982100 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -205.020093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.020093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.244503 (E_RNA) where: Base-Base interactions energy: -132.346 where: short stacking energy: -58.934 Base-Backbone interact. energy: 0.777 local terms energy: -73.675790 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -12.254 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -214.766404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.766404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.182722 (E_RNA) where: Base-Base interactions energy: -131.191 where: short stacking energy: -72.260 Base-Backbone interact. energy: -0.870 local terms energy: -83.121943 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -188.919795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.919795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.063574 (E_RNA) where: Base-Base interactions energy: -120.574 where: short stacking energy: -62.468 Base-Backbone interact. energy: -0.087 local terms energy: -68.401895 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -179.229370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.229370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.249502 (E_RNA) where: Base-Base interactions energy: -112.509 where: short stacking energy: -46.813 Base-Backbone interact. energy: -0.604 local terms energy: -66.136460 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -4.900 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: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -267.475194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.475194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.502852 (E_RNA) where: Base-Base interactions energy: -159.712 where: short stacking energy: -86.312 Base-Backbone interact. energy: -1.007 local terms energy: -106.783755 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -264.765428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.765428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.818491 (E_RNA) where: Base-Base interactions energy: -160.815 where: short stacking energy: -89.124 Base-Backbone interact. energy: -0.251 local terms energy: -103.752557 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -28.676 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -255.812872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.812872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.815645 (E_RNA) where: Base-Base interactions energy: -162.574 where: short stacking energy: -100.659 Base-Backbone interact. energy: -0.017 local terms energy: -93.223928 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -2.413 tors. eta vs tors. theta energy: -29.440 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: 392 Temperature: 1.050000 Total energy: -238.291002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.291002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.024985 (E_RNA) where: Base-Base interactions energy: -151.263 where: short stacking energy: -80.066 Base-Backbone interact. energy: -0.148 local terms energy: -87.613320 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -215.478256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.478256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.508909 (E_RNA) where: Base-Base interactions energy: -140.536 where: short stacking energy: -70.066 Base-Backbone interact. energy: 0.106 local terms energy: -75.079161 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -10.250 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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -217.504596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.504596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.098688 (E_RNA) where: Base-Base interactions energy: -138.491 where: short stacking energy: -75.165 Base-Backbone interact. energy: -0.155 local terms energy: -81.452864 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -15.630 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -199.995064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.995064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.164395 (E_RNA) where: Base-Base interactions energy: -112.579 where: short stacking energy: -56.842 Base-Backbone interact. energy: -1.549 local terms energy: -86.035975 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -11.437 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: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -183.711432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.711432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.735587 (E_RNA) where: Base-Base interactions energy: -112.860 where: short stacking energy: -43.057 Base-Backbone interact. energy: -0.440 local terms energy: -70.435845 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -2.842 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: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -197.811093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.811093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.512325 (E_RNA) where: Base-Base interactions energy: -127.557 where: short stacking energy: -60.025 Base-Backbone interact. energy: -0.275 local terms energy: -70.679847 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -14.540 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -194.463007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.463007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.837180 (E_RNA) where: Base-Base interactions energy: -114.620 where: short stacking energy: -57.974 Base-Backbone interact. energy: -0.570 local terms energy: -79.647410 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -12.471 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -242.967227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.967227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.604802 (E_RNA) where: Base-Base interactions energy: -142.809 where: short stacking energy: -81.757 Base-Backbone interact. energy: -0.079 local terms energy: -100.717259 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -287.881381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.881381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.898829 (E_RNA) where: Base-Base interactions energy: -175.588 where: short stacking energy: -99.957 Base-Backbone interact. energy: -0.013 local terms energy: -112.297707 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -31.947 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: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -260.680664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.680664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.819910 (E_RNA) where: Base-Base interactions energy: -147.754 where: short stacking energy: -91.647 Base-Backbone interact. energy: -1.115 local terms energy: -111.950714 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -229.061340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.061340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.340904 (E_RNA) where: Base-Base interactions energy: -136.223 where: short stacking energy: -73.065 Base-Backbone interact. energy: -1.217 local terms energy: -91.900831 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -236.577752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.577752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.631539 (E_RNA) where: Base-Base interactions energy: -149.607 where: short stacking energy: -72.528 Base-Backbone interact. energy: -0.428 local terms energy: -86.596916 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -19.590 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: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -216.605003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.605003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.712314 (E_RNA) where: Base-Base interactions energy: -135.801 where: short stacking energy: -77.620 Base-Backbone interact. energy: -0.154 local terms energy: -80.757322 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -211.781820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.781820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.731077 (E_RNA) where: Base-Base interactions energy: -134.546 where: short stacking energy: -71.150 Base-Backbone interact. energy: 0.336 local terms energy: -79.521637 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -213.956354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.956354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.038422 (E_RNA) where: Base-Base interactions energy: -120.923 where: short stacking energy: -63.780 Base-Backbone interact. energy: -0.190 local terms energy: -92.925832 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -18.974 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: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -199.406711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.406711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.476270 (E_RNA) where: Base-Base interactions energy: -116.798 where: short stacking energy: -63.083 Base-Backbone interact. energy: -0.362 local terms energy: -82.316699 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -18.515 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: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -171.018561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.018561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.826560 (E_RNA) where: Base-Base interactions energy: -102.960 where: short stacking energy: -52.937 Base-Backbone interact. energy: -0.776 local terms energy: -70.090182 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -272.232320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.232320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.335131 (E_RNA) where: Base-Base interactions energy: -163.725 where: short stacking energy: -95.269 Base-Backbone interact. energy: -0.089 local terms energy: -108.520912 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -27.172 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: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -255.264164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.264164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.339974 (E_RNA) where: Base-Base interactions energy: -152.775 where: short stacking energy: -91.598 Base-Backbone interact. energy: -0.064 local terms energy: -102.501262 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -22.933 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -246.227389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.227389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.258023 (E_RNA) where: Base-Base interactions energy: -152.477 where: short stacking energy: -84.386 Base-Backbone interact. energy: -1.039 local terms energy: -92.741554 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -22.171 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: 394 Temperature: 1.050000 Total energy: -252.492858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.492858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.647117 (E_RNA) where: Base-Base interactions energy: -157.966 where: short stacking energy: -92.176 Base-Backbone interact. energy: -0.198 local terms energy: -94.482991 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -231.789530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.789530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.846546 (E_RNA) where: Base-Base interactions energy: -133.240 where: short stacking energy: -80.877 Base-Backbone interact. energy: -0.099 local terms energy: -98.507665 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -223.299774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.299774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.443393 (E_RNA) where: Base-Base interactions energy: -143.715 where: short stacking energy: -88.953 Base-Backbone interact. energy: -0.024 local terms energy: -79.704561 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -18.498 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: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -200.544051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.544051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.118844 (E_RNA) where: Base-Base interactions energy: -118.290 where: short stacking energy: -64.088 Base-Backbone interact. energy: -0.465 local terms energy: -84.363932 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -218.636324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.636324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.767230 (E_RNA) where: Base-Base interactions energy: -133.408 where: short stacking energy: -65.725 Base-Backbone interact. energy: -0.111 local terms energy: -85.248944 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -19.629 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: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -203.753468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.753468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.826962 (E_RNA) where: Base-Base interactions energy: -118.936 where: short stacking energy: -61.248 Base-Backbone interact. energy: -0.845 local terms energy: -84.046118 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -13.653 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -165.993912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.993912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.695726 (E_RNA) where: Base-Base interactions energy: -98.622 where: short stacking energy: -50.844 Base-Backbone interact. energy: -0.157 local terms energy: -67.917223 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -258.376751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.376751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.408992 (E_RNA) where: Base-Base interactions energy: -155.142 where: short stacking energy: -68.176 Base-Backbone interact. energy: -0.607 local terms energy: -102.660012 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -16.794 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: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -269.312832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.312832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.312832 (E_RNA) where: Base-Base interactions energy: -168.880 where: short stacking energy: -87.470 Base-Backbone interact. energy: -0.002 local terms energy: -100.430863 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -24.397 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: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -236.474467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.474467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.682981 (E_RNA) where: Base-Base interactions energy: -144.321 where: short stacking energy: -83.865 Base-Backbone interact. energy: 1.072 local terms energy: -93.433483 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -20.494 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: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -247.118157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.118157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.118157 (E_RNA) where: Base-Base interactions energy: -149.156 where: short stacking energy: -80.127 Base-Backbone interact. energy: -0.012 local terms energy: -97.950369 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -23.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -232.981930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.981930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.996679 (E_RNA) where: Base-Base interactions energy: -140.867 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.025 local terms energy: -92.103959 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -19.951 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: 395 Temperature: 1.150000 Total energy: -222.823841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.823841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.918364 (E_RNA) where: Base-Base interactions energy: -124.895 where: short stacking energy: -69.734 Base-Backbone interact. energy: -0.896 local terms energy: -97.126627 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -21.183 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: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -218.012607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.012607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.542061 (E_RNA) where: Base-Base interactions energy: -130.191 where: short stacking energy: -70.956 Base-Backbone interact. energy: -0.106 local terms energy: -90.245048 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -192.554896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.554896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.599410 (E_RNA) where: Base-Base interactions energy: -112.900 where: short stacking energy: -55.617 Base-Backbone interact. energy: 1.195 local terms energy: -80.894748 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -194.452182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.452182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.478067 (E_RNA) where: Base-Base interactions energy: -116.795 where: short stacking energy: -57.417 Base-Backbone interact. energy: -0.781 local terms energy: -76.901778 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -17.344 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: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -172.887005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.887005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.889221 (E_RNA) where: Base-Base interactions energy: -94.856 where: short stacking energy: -44.427 Base-Backbone interact. energy: -0.276 local terms energy: -77.757725 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -5.385 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -261.378936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.378936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.474704 (E_RNA) where: Base-Base interactions energy: -154.155 where: short stacking energy: -89.700 Base-Backbone interact. energy: -0.028 local terms energy: -107.292270 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -29.294 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: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -260.953755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.953755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.261150 (E_RNA) where: Base-Base interactions energy: -161.286 where: short stacking energy: -77.560 Base-Backbone interact. energy: -0.401 local terms energy: -99.573920 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -261.419686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.419686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.435984 (E_RNA) where: Base-Base interactions energy: -162.031 where: short stacking energy: -90.288 Base-Backbone interact. energy: -0.547 local terms energy: -98.858172 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -24.175 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: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -234.579165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.579165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.621963 (E_RNA) where: Base-Base interactions energy: -140.072 where: short stacking energy: -80.070 Base-Backbone interact. energy: -0.090 local terms energy: -94.459643 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -20.826 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: 396 Temperature: 1.100000 Total energy: -215.674676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.674676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.697254 (E_RNA) where: Base-Base interactions energy: -123.653 where: short stacking energy: -71.442 Base-Backbone interact. energy: -0.293 local terms energy: -91.751520 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -15.918 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: 396 Temperature: 1.150000 Total energy: -218.134499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.134499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.142738 (E_RNA) where: Base-Base interactions energy: -132.747 where: short stacking energy: -74.757 Base-Backbone interact. energy: 0.413 local terms energy: -85.809378 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -23.470 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: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -189.450133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.450133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.246449 (E_RNA) where: Base-Base interactions energy: -117.957 where: short stacking energy: -61.200 Base-Backbone interact. energy: -0.242 local terms energy: -78.047402 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -219.519325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.519325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.608791 (E_RNA) where: Base-Base interactions energy: -125.081 where: short stacking energy: -69.741 Base-Backbone interact. energy: -0.622 local terms energy: -95.905535 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -182.031983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.031983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.540991 (E_RNA) where: Base-Base interactions energy: -113.285 where: short stacking energy: -51.892 Base-Backbone interact. energy: 0.435 local terms energy: -72.690670 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -172.916479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.916479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.080776 (E_RNA) where: Base-Base interactions energy: -108.354 where: short stacking energy: -53.082 Base-Backbone interact. energy: 0.007 local terms energy: -67.733889 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -272.211898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.211898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.211898 (E_RNA) where: Base-Base interactions energy: -167.827 where: short stacking energy: -101.923 Base-Backbone interact. energy: -0.013 local terms energy: -104.371633 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -27.706 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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -280.736151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.736151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.022953 (E_RNA) where: Base-Base interactions energy: -168.518 where: short stacking energy: -88.756 Base-Backbone interact. energy: -0.001 local terms energy: -112.503485 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -256.447427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.447427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.513741 (E_RNA) where: Base-Base interactions energy: -155.554 where: short stacking energy: -76.370 Base-Backbone interact. energy: 0.546 local terms energy: -101.505617 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -18.579 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: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -233.960256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.960256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.960256 (E_RNA) where: Base-Base interactions energy: -144.756 where: short stacking energy: -79.024 Base-Backbone interact. energy: -0.288 local terms energy: -88.916336 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -19.278 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: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -238.649297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.649297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.681359 (E_RNA) where: Base-Base interactions energy: -148.912 where: short stacking energy: -76.068 Base-Backbone interact. energy: -0.278 local terms energy: -89.491114 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -17.589 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -210.903255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.903255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.925922 (E_RNA) where: Base-Base interactions energy: -125.055 where: short stacking energy: -62.628 Base-Backbone interact. energy: 0.206 local terms energy: -86.077190 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -18.342 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: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -188.640786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.640786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.870345 (E_RNA) where: Base-Base interactions energy: -118.941 where: short stacking energy: -68.366 Base-Backbone interact. energy: -0.066 local terms energy: -71.863703 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -9.727 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -194.910531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.910531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.974205 (E_RNA) where: Base-Base interactions energy: -108.732 where: short stacking energy: -56.396 Base-Backbone interact. energy: -0.023 local terms energy: -86.219644 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -12.996 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: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -171.807615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.807615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.654844 (E_RNA) where: Base-Base interactions energy: -101.673 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.334 local terms energy: -72.648563 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -9.996 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -182.773715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.773715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.531570 (E_RNA) where: Base-Base interactions energy: -114.349 where: short stacking energy: -58.061 Base-Backbone interact. energy: -0.119 local terms energy: -71.063472 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -290.834895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.834895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.869040 (E_RNA) where: Base-Base interactions energy: -182.777 where: short stacking energy: -107.269 Base-Backbone interact. energy: 1.806 local terms energy: -109.897969 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -32.327 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: 398 Temperature: 0.950000 Total energy: -271.798083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.798083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.997335 (E_RNA) where: Base-Base interactions energy: -159.226 where: short stacking energy: -99.858 Base-Backbone interact. energy: -0.205 local terms energy: -112.566183 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -247.676499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.676499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.722204 (E_RNA) where: Base-Base interactions energy: -155.723 where: short stacking energy: -91.850 Base-Backbone interact. energy: -1.069 local terms energy: -90.930270 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -20.737 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -262.351650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.351650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.411490 (E_RNA) where: Base-Base interactions energy: -168.232 where: short stacking energy: -71.259 Base-Backbone interact. energy: -0.436 local terms energy: -93.743518 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -20.439 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -231.385283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.385283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.560152 (E_RNA) where: Base-Base interactions energy: -142.507 where: short stacking energy: -70.370 Base-Backbone interact. energy: -0.165 local terms energy: -88.888005 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -18.525 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -216.744712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.744712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.745665 (E_RNA) where: Base-Base interactions energy: -128.686 where: short stacking energy: -62.110 Base-Backbone interact. energy: -0.078 local terms energy: -87.981138 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -16.534 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: 398 Temperature: 1.200000 Total energy: -197.810790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.810790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.810790 (E_RNA) where: Base-Base interactions energy: -124.196 where: short stacking energy: -58.793 Base-Backbone interact. energy: -0.204 local terms energy: -73.410777 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: 0.000 (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: 398 Temperature: 1.250000 Total energy: -194.631461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.631461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.187244 (E_RNA) where: Base-Base interactions energy: -106.714 where: short stacking energy: -60.813 Base-Backbone interact. energy: -0.154 local terms energy: -91.319080 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -180.816153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.816153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.125767 (E_RNA) where: Base-Base interactions energy: -113.069 where: short stacking energy: -59.517 Base-Backbone interact. energy: -0.104 local terms energy: -70.953113 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -11.322 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -179.517570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.517570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.549685 (E_RNA) where: Base-Base interactions energy: -106.491 where: short stacking energy: -59.932 Base-Backbone interact. energy: -0.352 local terms energy: -74.706210 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -13.599 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -284.843991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.843991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.947983 (E_RNA) where: Base-Base interactions energy: -180.531 where: short stacking energy: -102.160 Base-Backbone interact. energy: -0.258 local terms energy: -104.158759 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -29.414 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: 399 Temperature: 0.950000 Total energy: -264.379120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.379120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.463922 (E_RNA) where: Base-Base interactions energy: -158.390 where: short stacking energy: -92.675 Base-Backbone interact. energy: -0.527 local terms energy: -105.546655 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -27.627 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: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -246.368482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.368482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.078790 (E_RNA) where: Base-Base interactions energy: -148.569 where: short stacking energy: -70.562 Base-Backbone interact. energy: 0.542 local terms energy: -99.051680 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -233.830895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.830895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.854225 (E_RNA) where: Base-Base interactions energy: -145.203 where: short stacking energy: -66.978 Base-Backbone interact. energy: -0.557 local terms energy: -88.093470 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -8.671 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: 399 Temperature: 1.100000 Total energy: -231.834925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.834925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.842320 (E_RNA) where: Base-Base interactions energy: -142.169 where: short stacking energy: -75.573 Base-Backbone interact. energy: -0.113 local terms energy: -89.560810 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -19.570 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: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -197.830488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.830488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.064044 (E_RNA) where: Base-Base interactions energy: -112.553 where: short stacking energy: -59.471 Base-Backbone interact. energy: -0.457 local terms energy: -85.054604 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -7.075 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: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -209.071265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.071265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.174964 (E_RNA) where: Base-Base interactions energy: -126.880 where: short stacking energy: -66.514 Base-Backbone interact. energy: -0.132 local terms energy: -82.163270 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -13.156 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -183.486989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.486989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.152597 (E_RNA) where: Base-Base interactions energy: -111.183 where: short stacking energy: -57.450 Base-Backbone interact. energy: -1.092 local terms energy: -74.877694 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -192.803002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.803002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.748767 (E_RNA) where: Base-Base interactions energy: -108.645 where: short stacking energy: -55.086 Base-Backbone interact. energy: -0.417 local terms energy: -86.687192 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -13.100 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -136.995240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.995240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.168738 (E_RNA) where: Base-Base interactions energy: -75.928 where: short stacking energy: -38.363 Base-Backbone interact. energy: 1.604 local terms energy: -65.844635 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -276.636647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.636647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.755557 (E_RNA) where: Base-Base interactions energy: -173.058 where: short stacking energy: -93.855 Base-Backbone interact. energy: -0.000 local terms energy: -103.697082 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -27.886 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: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -262.989632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.989632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.989632 (E_RNA) where: Base-Base interactions energy: -160.378 where: short stacking energy: -88.313 Base-Backbone interact. energy: -0.227 local terms energy: -102.384530 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -18.035 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: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -251.212823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.212823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.515072 (E_RNA) where: Base-Base interactions energy: -153.743 where: short stacking energy: -69.642 Base-Backbone interact. energy: 0.536 local terms energy: -98.308556 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -20.738 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: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -258.289940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.289940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.346977 (E_RNA) where: Base-Base interactions energy: -152.160 where: short stacking energy: -83.210 Base-Backbone interact. energy: -0.582 local terms energy: -105.605429 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -23.571 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: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -206.855620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.855620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.866799 (E_RNA) where: Base-Base interactions energy: -123.272 where: short stacking energy: -65.073 Base-Backbone interact. energy: -0.188 local terms energy: -86.406519 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 3.011 (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: 400 Temperature: 1.150000 Total energy: -211.987474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.987474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.995270 (E_RNA) where: Base-Base interactions energy: -123.617 where: short stacking energy: -69.118 Base-Backbone interact. energy: -0.134 local terms energy: -88.243621 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -14.632 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: 400 Temperature: 1.200000 Total energy: -200.321424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.321424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.356019 (E_RNA) where: Base-Base interactions energy: -135.710 where: short stacking energy: -55.223 Base-Backbone interact. energy: 0.631 local terms energy: -65.277041 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -4.707 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: 400 Temperature: 1.250000 Total energy: -201.181290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.181290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.944213 (E_RNA) where: Base-Base interactions energy: -123.144 where: short stacking energy: -69.827 Base-Backbone interact. energy: -0.535 local terms energy: -80.264801 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -148.062420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.062420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.845094 (E_RNA) where: Base-Base interactions energy: -84.593 where: short stacking energy: -55.971 Base-Backbone interact. energy: 2.701 local terms energy: -66.952329 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.783 (S_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: 400 Temperature: 1.350000 Total energy: -194.049946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.049946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.478330 (E_RNA) where: Base-Base interactions energy: -103.310 where: short stacking energy: -63.163 Base-Backbone interact. energy: -0.231 local terms energy: -92.937492 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -17.865 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -275.634802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.634802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.757293 (E_RNA) where: Base-Base interactions energy: -169.053 where: short stacking energy: -102.942 Base-Backbone interact. energy: -0.158 local terms energy: -106.546527 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -260.410790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.410790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.515233 (E_RNA) where: Base-Base interactions energy: -162.480 where: short stacking energy: -90.975 Base-Backbone interact. energy: -0.043 local terms energy: -97.992621 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -255.581462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.581462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.739871 (E_RNA) where: Base-Base interactions energy: -145.143 where: short stacking energy: -76.061 Base-Backbone interact. energy: -0.076 local terms energy: -110.520515 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -235.688607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.688607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.982504 (E_RNA) where: Base-Base interactions energy: -138.438 where: short stacking energy: -73.262 Base-Backbone interact. energy: -0.249 local terms energy: -97.296337 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -216.111249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.111249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.120324 (E_RNA) where: Base-Base interactions energy: -139.936 where: short stacking energy: -73.431 Base-Backbone interact. energy: -0.130 local terms energy: -78.054575 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -9.974 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -15.775 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -211.669083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.669083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.819071 (E_RNA) where: Base-Base interactions energy: -116.303 where: short stacking energy: -57.564 Base-Backbone interact. energy: -0.096 local terms energy: -95.419878 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -225.954588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.954588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.958698 (E_RNA) where: Base-Base interactions energy: -140.088 where: short stacking energy: -73.709 Base-Backbone interact. energy: -1.123 local terms energy: -84.747691 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -171.328559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.328559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.835744 (E_RNA) where: Base-Base interactions energy: -102.353 where: short stacking energy: -60.379 Base-Backbone interact. energy: -0.427 local terms energy: -71.055954 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -177.335459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.335459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.373203 (E_RNA) where: Base-Base interactions energy: -99.005 where: short stacking energy: -45.696 Base-Backbone interact. energy: -0.327 local terms energy: -78.040949 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -9.239 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: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -175.306447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.306447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.434090 (E_RNA) where: Base-Base interactions energy: -96.474 where: short stacking energy: -50.060 Base-Backbone interact. energy: -0.910 local terms energy: -78.049829 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -11.072 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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -279.569021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.569021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.618009 (E_RNA) where: Base-Base interactions energy: -174.723 where: short stacking energy: -96.597 Base-Backbone interact. energy: -0.119 local terms energy: -104.776081 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -26.682 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: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -262.105969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.105969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.114209 (E_RNA) where: Base-Base interactions energy: -164.927 where: short stacking energy: -89.523 Base-Backbone interact. energy: -0.109 local terms energy: -97.078564 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -25.539 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: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -250.956835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.956835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.335637 (E_RNA) where: Base-Base interactions energy: -156.123 where: short stacking energy: -82.106 Base-Backbone interact. energy: -0.448 local terms energy: -94.764872 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -233.412810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.412810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.412810 (E_RNA) where: Base-Base interactions energy: -134.151 where: short stacking energy: -71.188 Base-Backbone interact. energy: -0.140 local terms energy: -99.121877 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -25.050 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: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -211.863326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.863326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.954943 (E_RNA) where: Base-Base interactions energy: -129.797 where: short stacking energy: -61.816 Base-Backbone interact. energy: -0.457 local terms energy: -81.700076 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -11.044 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: 402 Temperature: 1.150000 Total energy: -207.108864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.108864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.656381 (E_RNA) where: Base-Base interactions energy: -128.703 where: short stacking energy: -64.094 Base-Backbone interact. energy: -0.655 local terms energy: -81.298474 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -198.986017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.986017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.255176 (E_RNA) where: Base-Base interactions energy: -121.445 where: short stacking energy: -65.365 Base-Backbone interact. energy: -0.132 local terms energy: -79.678157 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -11.207 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -213.223424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.223424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.241894 (E_RNA) where: Base-Base interactions energy: -125.930 where: short stacking energy: -68.892 Base-Backbone interact. energy: 0.535 local terms energy: -87.846830 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -17.016 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: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -173.843212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.843212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.913786 (E_RNA) where: Base-Base interactions energy: -91.990 where: short stacking energy: -40.524 Base-Backbone interact. energy: -0.545 local terms energy: -81.379336 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -7.687 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: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -179.183803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.183803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.781385 (E_RNA) where: Base-Base interactions energy: -110.249 where: short stacking energy: -53.193 Base-Backbone interact. energy: -0.161 local terms energy: -71.371610 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -284.083581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.083581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.119831 (E_RNA) where: Base-Base interactions energy: -177.424 where: short stacking energy: -101.380 Base-Backbone interact. energy: -0.002 local terms energy: -106.693300 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -29.189 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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -277.721541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.721541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.721724 (E_RNA) where: Base-Base interactions energy: -164.272 where: short stacking energy: -102.081 Base-Backbone interact. energy: -0.043 local terms energy: -113.406507 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -251.969442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.969442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.977674 (E_RNA) where: Base-Base interactions energy: -147.573 where: short stacking energy: -85.844 Base-Backbone interact. energy: -2.223 local terms energy: -102.182364 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -25.182 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: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -258.485485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.485485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.509730 (E_RNA) where: Base-Base interactions energy: -154.518 where: short stacking energy: -96.092 Base-Backbone interact. energy: -0.033 local terms energy: -103.959185 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -199.004853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.004853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.019732 (E_RNA) where: Base-Base interactions energy: -121.071 where: short stacking energy: -59.935 Base-Backbone interact. energy: -0.436 local terms energy: -77.512515 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -11.697 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: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -232.559452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.559452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.437064 (E_RNA) where: Base-Base interactions energy: -135.707 where: short stacking energy: -84.282 Base-Backbone interact. energy: -0.608 local terms energy: -98.122131 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -212.447747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.447747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.470988 (E_RNA) where: Base-Base interactions energy: -119.553 where: short stacking energy: -56.423 Base-Backbone interact. energy: -0.218 local terms energy: -92.700254 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -11.069 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: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -182.636519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.636519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.688093 (E_RNA) where: Base-Base interactions energy: -101.989 where: short stacking energy: -57.915 Base-Backbone interact. energy: -0.176 local terms energy: -80.523444 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -186.129147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.129147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.230947 (E_RNA) where: Base-Base interactions energy: -110.733 where: short stacking energy: -51.566 Base-Backbone interact. energy: -0.182 local terms energy: -75.315753 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -4.008 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: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -169.377359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.377359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.310449 (E_RNA) where: Base-Base interactions energy: -105.473 where: short stacking energy: -57.657 Base-Backbone interact. energy: -0.283 local terms energy: -67.553831 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -12.504 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -272.235152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.235152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.354077 (E_RNA) where: Base-Base interactions energy: -167.255 where: short stacking energy: -101.819 Base-Backbone interact. energy: -0.343 local terms energy: -104.756509 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -30.311 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: 404 Temperature: 0.950000 Total energy: -276.488571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.488571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.488571 (E_RNA) where: Base-Base interactions energy: -163.361 where: short stacking energy: -87.203 Base-Backbone interact. energy: -0.023 local terms energy: -113.104118 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -29.192 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: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -262.359770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.359770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.494332 (E_RNA) where: Base-Base interactions energy: -149.993 where: short stacking energy: -77.912 Base-Backbone interact. energy: -0.073 local terms energy: -112.428231 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -241.817575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.817575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.865856 (E_RNA) where: Base-Base interactions energy: -147.772 where: short stacking energy: -88.320 Base-Backbone interact. energy: -0.386 local terms energy: -93.707626 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -17.201 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -215.408533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.408533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.836845 (E_RNA) where: Base-Base interactions energy: -136.369 where: short stacking energy: -79.914 Base-Backbone interact. energy: -0.271 local terms energy: -81.196211 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -14.874 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -200.816298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.816298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.867802 (E_RNA) where: Base-Base interactions energy: -119.399 where: short stacking energy: -56.417 Base-Backbone interact. energy: -0.107 local terms energy: -81.361501 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -10.332 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: 404 Temperature: 1.200000 Total energy: -230.470975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.470975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.671264 (E_RNA) where: Base-Base interactions energy: -139.237 where: short stacking energy: -78.050 Base-Backbone interact. energy: 0.018 local terms energy: -91.452937 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -188.485384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.485384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.901904 (E_RNA) where: Base-Base interactions energy: -121.582 where: short stacking energy: -69.940 Base-Backbone interact. energy: -0.123 local terms energy: -70.196710 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -13.172 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -205.486761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.486761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.565840 (E_RNA) where: Base-Base interactions energy: -122.933 where: short stacking energy: -62.991 Base-Backbone interact. energy: 1.268 local terms energy: -83.901057 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -18.591 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: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -179.854642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.854642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.912835 (E_RNA) where: Base-Base interactions energy: -110.231 where: short stacking energy: -50.095 Base-Backbone interact. energy: -0.119 local terms energy: -69.562811 where: bonds (distance) C4'-P energy: -8.682 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -280.923969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.923969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.964152 (E_RNA) where: Base-Base interactions energy: -165.797 where: short stacking energy: -100.643 Base-Backbone interact. energy: -0.042 local terms energy: -115.124736 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -31.050 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: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -268.555871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.555871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.987293 (E_RNA) where: Base-Base interactions energy: -167.365 where: short stacking energy: -93.280 Base-Backbone interact. energy: -0.078 local terms energy: -101.544287 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -272.710583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.710583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.781613 (E_RNA) where: Base-Base interactions energy: -170.304 where: short stacking energy: -98.519 Base-Backbone interact. energy: -0.143 local terms energy: -102.334753 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -246.962107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.962107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.609341 (E_RNA) where: Base-Base interactions energy: -154.450 where: short stacking energy: -80.397 Base-Backbone interact. energy: -0.300 local terms energy: -94.859619 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -229.169638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.169638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.321756 (E_RNA) where: Base-Base interactions energy: -140.383 where: short stacking energy: -76.378 Base-Backbone interact. energy: -0.125 local terms energy: -88.813977 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -232.404554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.404554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.407741 (E_RNA) where: Base-Base interactions energy: -144.151 where: short stacking energy: -84.413 Base-Backbone interact. energy: -0.227 local terms energy: -88.030193 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -24.398 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: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -219.763186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.763186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.763186 (E_RNA) where: Base-Base interactions energy: -128.932 where: short stacking energy: -64.161 Base-Backbone interact. energy: -0.012 local terms energy: -90.819439 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -18.291 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: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -202.990194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.990194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.004968 (E_RNA) where: Base-Base interactions energy: -119.646 where: short stacking energy: -60.754 Base-Backbone interact. energy: -0.094 local terms energy: -83.265077 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -16.424 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: 405 Temperature: 1.300000 Total energy: -196.120237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.120237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.140575 (E_RNA) where: Base-Base interactions energy: -124.378 where: short stacking energy: -63.851 Base-Backbone interact. energy: -0.376 local terms energy: -71.386638 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -18.622 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: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -189.147810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.147810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.199708 (E_RNA) where: Base-Base interactions energy: -120.273 where: short stacking energy: -65.226 Base-Backbone interact. energy: -0.640 local terms energy: -68.286914 where: bonds (distance) C4'-P energy: -10.356 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -13.970 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: 406 Temperature: 0.900000 Total energy: -280.121412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.121412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.168051 (E_RNA) where: Base-Base interactions energy: -169.407 where: short stacking energy: -97.670 Base-Backbone interact. energy: -0.017 local terms energy: -110.744107 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -263.149391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.149391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.286585 (E_RNA) where: Base-Base interactions energy: -156.082 where: short stacking energy: -90.399 Base-Backbone interact. energy: 0.468 local terms energy: -107.672341 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -281.638658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.638658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.656395 (E_RNA) where: Base-Base interactions energy: -171.261 where: short stacking energy: -96.096 Base-Backbone interact. energy: -0.832 local terms energy: -109.563002 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -28.942 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -241.571380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.571380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.852284 (E_RNA) where: Base-Base interactions energy: -145.591 where: short stacking energy: -93.685 Base-Backbone interact. energy: -0.658 local terms energy: -97.603485 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -224.687915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.687915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.048926 (E_RNA) where: Base-Base interactions energy: -132.367 where: short stacking energy: -65.802 Base-Backbone interact. energy: -0.179 local terms energy: -92.503060 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -13.669 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -222.123961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.123961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.169449 (E_RNA) where: Base-Base interactions energy: -126.082 where: short stacking energy: -68.286 Base-Backbone interact. energy: -0.641 local terms energy: -95.446222 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -199.984749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.984749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.026300 (E_RNA) where: Base-Base interactions energy: -119.041 where: short stacking energy: -58.826 Base-Backbone interact. energy: -0.728 local terms energy: -80.256650 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -9.916 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -185.697561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.697561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.077798 (E_RNA) where: Base-Base interactions energy: -111.856 where: short stacking energy: -55.950 Base-Backbone interact. energy: -0.498 local terms energy: -73.723758 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -11.706 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -201.718126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.718126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.826670 (E_RNA) where: Base-Base interactions energy: -125.244 where: short stacking energy: -62.047 Base-Backbone interact. energy: -0.410 local terms energy: -76.173128 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -13.534 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -182.255033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.255033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.255033 (E_RNA) where: Base-Base interactions energy: -113.311 where: short stacking energy: -60.457 Base-Backbone interact. energy: -0.472 local terms energy: -68.471435 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -8.375 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: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -278.220224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.220224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.504615 (E_RNA) where: Base-Base interactions energy: -178.797 where: short stacking energy: -93.177 Base-Backbone interact. energy: -0.287 local terms energy: -99.420665 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -21.950 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: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -267.734859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.734859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.984863 (E_RNA) where: Base-Base interactions energy: -163.920 where: short stacking energy: -90.634 Base-Backbone interact. energy: -0.004 local terms energy: -104.060882 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -25.515 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -254.195700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.195700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.195700 (E_RNA) where: Base-Base interactions energy: -155.451 where: short stacking energy: -89.097 Base-Backbone interact. energy: -0.478 local terms energy: -98.267178 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -27.649 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: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -238.791335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.791335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.818625 (E_RNA) where: Base-Base interactions energy: -142.695 where: short stacking energy: -76.131 Base-Backbone interact. energy: -0.056 local terms energy: -96.068244 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -21.928 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: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -214.261621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.261621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.435290 (E_RNA) where: Base-Base interactions energy: -133.835 where: short stacking energy: -70.607 Base-Backbone interact. energy: -0.104 local terms energy: -82.496589 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -219.892859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.892859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.031612 (E_RNA) where: Base-Base interactions energy: -131.304 where: short stacking energy: -68.052 Base-Backbone interact. energy: -0.166 local terms energy: -88.560836 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -204.823760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.823760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.895623 (E_RNA) where: Base-Base interactions energy: -120.638 where: short stacking energy: -60.887 Base-Backbone interact. energy: -0.387 local terms energy: -83.870464 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -10.049 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: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -203.098155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.098155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.098155 (E_RNA) where: Base-Base interactions energy: -121.288 where: short stacking energy: -64.053 Base-Backbone interact. energy: 0.046 local terms energy: -81.856200 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -163.460956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.460956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.513659 (E_RNA) where: Base-Base interactions energy: -100.535 where: short stacking energy: -50.740 Base-Backbone interact. energy: -0.361 local terms energy: -62.617004 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -6.971 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: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -187.203897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.203897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.655560 (E_RNA) where: Base-Base interactions energy: -108.946 where: short stacking energy: -55.814 Base-Backbone interact. energy: -0.180 local terms energy: -78.529381 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -12.406 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -269.090704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.090704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.155122 (E_RNA) where: Base-Base interactions energy: -166.299 where: short stacking energy: -89.268 Base-Backbone interact. energy: -0.248 local terms energy: -102.608702 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -273.543309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.543309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.672906 (E_RNA) where: Base-Base interactions energy: -167.726 where: short stacking energy: -99.383 Base-Backbone interact. energy: -0.028 local terms energy: -105.919411 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -26.829 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: 408 Temperature: 1.000000 Total energy: -235.902697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.902697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.054932 (E_RNA) where: Base-Base interactions energy: -141.116 where: short stacking energy: -72.179 Base-Backbone interact. energy: -0.408 local terms energy: -94.530541 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -234.674411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.674411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.794620 (E_RNA) where: Base-Base interactions energy: -140.764 where: short stacking energy: -77.176 Base-Backbone interact. energy: 1.152 local terms energy: -95.181864 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -22.377 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: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -217.143969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.143969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.143969 (E_RNA) where: Base-Base interactions energy: -123.377 where: short stacking energy: -59.435 Base-Backbone interact. energy: -0.138 local terms energy: -93.628886 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -15.556 Dist. restrs. and SS energy: 0.000 (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: 408 Temperature: 1.150000 Total energy: -198.657826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.657826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.230237 (E_RNA) where: Base-Base interactions energy: -114.704 where: short stacking energy: -60.356 Base-Backbone interact. energy: -0.820 local terms energy: -85.706466 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -215.427633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.427633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.488437 (E_RNA) where: Base-Base interactions energy: -125.454 where: short stacking energy: -68.718 Base-Backbone interact. energy: -0.690 local terms energy: -89.344787 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -185.011965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.011965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.351561 (E_RNA) where: Base-Base interactions energy: -102.856 where: short stacking energy: -46.521 Base-Backbone interact. energy: -0.324 local terms energy: -82.171689 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -180.556156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.556156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.304749 (E_RNA) where: Base-Base interactions energy: -105.456 where: short stacking energy: -53.207 Base-Backbone interact. energy: 0.994 local terms energy: -78.843007 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -13.544 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -172.176760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.176760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.248076 (E_RNA) where: Base-Base interactions energy: -105.704 where: short stacking energy: -47.390 Base-Backbone interact. energy: -0.155 local terms energy: -66.389111 where: bonds (distance) C4'-P energy: -8.946 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -257.684636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.684636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.715223 (E_RNA) where: Base-Base interactions energy: -151.549 where: short stacking energy: -82.399 Base-Backbone interact. energy: -0.455 local terms energy: -105.711815 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -25.266 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: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -278.553442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.553442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.773542 (E_RNA) where: Base-Base interactions energy: -178.531 where: short stacking energy: -104.982 Base-Backbone interact. energy: -0.008 local terms energy: -100.234479 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -234.643581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.643581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.643581 (E_RNA) where: Base-Base interactions energy: -133.156 where: short stacking energy: -72.955 Base-Backbone interact. energy: -0.204 local terms energy: -101.282946 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -21.489 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: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -256.019533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.019533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.041983 (E_RNA) where: Base-Base interactions energy: -156.165 where: short stacking energy: -81.065 Base-Backbone interact. energy: 1.059 local terms energy: -100.935704 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -20.579 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: 409 Temperature: 1.100000 Total energy: -226.769928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.769928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.769928 (E_RNA) where: Base-Base interactions energy: -140.624 where: short stacking energy: -64.201 Base-Backbone interact. energy: 0.297 local terms energy: -86.443396 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -17.376 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: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -218.458075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.458075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.135145 (E_RNA) where: Base-Base interactions energy: -138.865 where: short stacking energy: -74.541 Base-Backbone interact. energy: -0.683 local terms energy: -81.587222 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -198.851284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.851284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.943181 (E_RNA) where: Base-Base interactions energy: -122.105 where: short stacking energy: -62.990 Base-Backbone interact. energy: -0.133 local terms energy: -76.704811 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -194.614484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.614484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.601365 (E_RNA) where: Base-Base interactions energy: -122.619 where: short stacking energy: -57.170 Base-Backbone interact. energy: -0.193 local terms energy: -74.789305 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -174.511020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.511020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.799809 (E_RNA) where: Base-Base interactions energy: -95.784 where: short stacking energy: -47.849 Base-Backbone interact. energy: -0.164 local terms energy: -78.851930 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -16.648 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -196.062543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.062543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.441738 (E_RNA) where: Base-Base interactions energy: -113.111 where: short stacking energy: -54.388 Base-Backbone interact. energy: -0.106 local terms energy: -83.224950 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -273.733164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.733164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.845353 (E_RNA) where: Base-Base interactions energy: -167.677 where: short stacking energy: -94.192 Base-Backbone interact. energy: -0.638 local terms energy: -105.529837 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -260.861618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.861618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.986000 (E_RNA) where: Base-Base interactions energy: -170.953 where: short stacking energy: -80.858 Base-Backbone interact. energy: -0.378 local terms energy: -89.654376 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -13.789 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: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -253.409812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.409812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.409812 (E_RNA) where: Base-Base interactions energy: -156.072 where: short stacking energy: -89.944 Base-Backbone interact. energy: -0.047 local terms energy: -97.291632 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -24.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -244.728961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.728961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.990483 (E_RNA) where: Base-Base interactions energy: -145.913 where: short stacking energy: -86.015 Base-Backbone interact. energy: -0.013 local terms energy: -99.064267 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -218.843272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.843272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.216950 (E_RNA) where: Base-Base interactions energy: -132.362 where: short stacking energy: -66.373 Base-Backbone interact. energy: -0.813 local terms energy: -86.041534 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -203.627051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.627051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.978506 (E_RNA) where: Base-Base interactions energy: -123.990 where: short stacking energy: -77.258 Base-Backbone interact. energy: -0.094 local terms energy: -81.894240 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -16.992 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -211.856287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.856287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.877764 (E_RNA) where: Base-Base interactions energy: -120.341 where: short stacking energy: -56.564 Base-Backbone interact. energy: -0.002 local terms energy: -91.534698 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -18.231 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: 410 Temperature: 1.250000 Total energy: -198.285041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.285041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.289162 (E_RNA) where: Base-Base interactions energy: -116.739 where: short stacking energy: -58.930 Base-Backbone interact. energy: -0.115 local terms energy: -81.435562 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -14.570 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: 410 Temperature: 1.300000 Total energy: -186.063127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.063127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.351726 (E_RNA) where: Base-Base interactions energy: -110.782 where: short stacking energy: -58.782 Base-Backbone interact. energy: 1.059 local terms energy: -76.629018 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -175.137581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.137581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.154347 (E_RNA) where: Base-Base interactions energy: -95.411 where: short stacking energy: -42.769 Base-Backbone interact. energy: -0.277 local terms energy: -81.466840 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -271.739650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.739650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.777543 (E_RNA) where: Base-Base interactions energy: -172.488 where: short stacking energy: -102.338 Base-Backbone interact. energy: -0.039 local terms energy: -99.250356 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -259.563836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.563836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.620239 (E_RNA) where: Base-Base interactions energy: -163.366 where: short stacking energy: -76.691 Base-Backbone interact. energy: -0.048 local terms energy: -96.206475 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -15.444 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -247.106493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.106493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.205901 (E_RNA) where: Base-Base interactions energy: -150.451 where: short stacking energy: -81.779 Base-Backbone interact. energy: -0.118 local terms energy: -96.636703 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -19.909 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: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -241.584105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.584105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.219094 (E_RNA) where: Base-Base interactions energy: -142.870 where: short stacking energy: -77.261 Base-Backbone interact. energy: -0.056 local terms energy: -99.293035 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -237.335324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.335324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.373053 (E_RNA) where: Base-Base interactions energy: -136.687 where: short stacking energy: -80.297 Base-Backbone interact. energy: -0.154 local terms energy: -100.532338 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -20.879 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: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -202.069127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.069127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.155585 (E_RNA) where: Base-Base interactions energy: -117.761 where: short stacking energy: -61.062 Base-Backbone interact. energy: -0.062 local terms energy: -84.332372 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -13.936 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -191.610678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.610678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.847726 (E_RNA) where: Base-Base interactions energy: -119.462 where: short stacking energy: -58.769 Base-Backbone interact. energy: -0.343 local terms energy: -74.042752 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -188.362802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.362802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.466065 (E_RNA) where: Base-Base interactions energy: -108.741 where: short stacking energy: -53.610 Base-Backbone interact. energy: -0.186 local terms energy: -79.539028 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -184.705021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.705021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.901203 (E_RNA) where: Base-Base interactions energy: -108.774 where: short stacking energy: -52.053 Base-Backbone interact. energy: -0.232 local terms energy: -75.895369 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -9.372 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: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -163.813262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.813262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.401643 (E_RNA) where: Base-Base interactions energy: -92.092 where: short stacking energy: -40.676 Base-Backbone interact. energy: -0.435 local terms energy: -73.874304 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -258.090455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.090455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.103792 (E_RNA) where: Base-Base interactions energy: -161.258 where: short stacking energy: -83.477 Base-Backbone interact. energy: -0.133 local terms energy: -96.713090 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -21.442 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: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -259.616815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.616815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.649380 (E_RNA) where: Base-Base interactions energy: -171.187 where: short stacking energy: -72.847 Base-Backbone interact. energy: -0.070 local terms energy: -88.392705 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -251.180447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.180447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.231572 (E_RNA) where: Base-Base interactions energy: -155.441 where: short stacking energy: -86.233 Base-Backbone interact. energy: -0.077 local terms energy: -95.713560 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -24.144 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: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -236.594934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.594934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.674159 (E_RNA) where: Base-Base interactions energy: -145.824 where: short stacking energy: -74.818 Base-Backbone interact. energy: -0.601 local terms energy: -90.249351 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -242.198025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.198025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.242374 (E_RNA) where: Base-Base interactions energy: -142.792 where: short stacking energy: -71.637 Base-Backbone interact. energy: -0.317 local terms energy: -99.133167 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -19.800 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: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -214.310235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.310235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.693656 (E_RNA) where: Base-Base interactions energy: -127.025 where: short stacking energy: -71.424 Base-Backbone interact. energy: -0.173 local terms energy: -87.495005 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -4.382 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -203.760486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.760486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.363087 (E_RNA) where: Base-Base interactions energy: -124.553 where: short stacking energy: -74.652 Base-Backbone interact. energy: -0.213 local terms energy: -81.597221 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -191.419725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.419725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.549399 (E_RNA) where: Base-Base interactions energy: -108.335 where: short stacking energy: -58.099 Base-Backbone interact. energy: -0.521 local terms energy: -82.693174 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -13.893 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: 412 Temperature: 1.300000 Total energy: -191.074794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.074794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.191422 (E_RNA) where: Base-Base interactions energy: -119.694 where: short stacking energy: -56.456 Base-Backbone interact. energy: -0.380 local terms energy: -71.117540 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -4.421 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -187.180828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.180828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.221032 (E_RNA) where: Base-Base interactions energy: -114.694 where: short stacking energy: -53.958 Base-Backbone interact. energy: 1.180 local terms energy: -73.707361 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -12.284 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -277.419153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.419153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.201257 (E_RNA) where: Base-Base interactions energy: -169.263 where: short stacking energy: -95.122 Base-Backbone interact. energy: -0.017 local terms energy: -108.921052 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -262.338280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.338280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.386414 (E_RNA) where: Base-Base interactions energy: -159.741 where: short stacking energy: -84.179 Base-Backbone interact. energy: 0.165 local terms energy: -102.810955 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -263.437524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.437524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.608786 (E_RNA) where: Base-Base interactions energy: -168.372 where: short stacking energy: -71.579 Base-Backbone interact. energy: -0.317 local terms energy: -94.919724 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -256.075173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.075173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.112204 (E_RNA) where: Base-Base interactions energy: -154.793 where: short stacking energy: -90.271 Base-Backbone interact. energy: -0.197 local terms energy: -101.121471 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -224.763947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.763947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.763947 (E_RNA) where: Base-Base interactions energy: -143.366 where: short stacking energy: -75.514 Base-Backbone interact. energy: -0.775 local terms energy: -80.623623 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -20.787 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: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -209.914428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.914428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.059489 (E_RNA) where: Base-Base interactions energy: -128.286 where: short stacking energy: -70.524 Base-Backbone interact. energy: -0.071 local terms energy: -84.702571 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 3.145 (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: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -194.557370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.557370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.759656 (E_RNA) where: Base-Base interactions energy: -110.449 where: short stacking energy: -49.648 Base-Backbone interact. energy: -0.219 local terms energy: -84.091704 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -10.680 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -190.144522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.144522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.328701 (E_RNA) where: Base-Base interactions energy: -118.875 where: short stacking energy: -61.413 Base-Backbone interact. energy: -0.157 local terms energy: -71.296521 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -177.886384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.886384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.927222 (E_RNA) where: Base-Base interactions energy: -114.500 where: short stacking energy: -57.236 Base-Backbone interact. energy: -0.170 local terms energy: -63.257540 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -13.401 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: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -176.806841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.806841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.133025 (E_RNA) where: Base-Base interactions energy: -103.269 where: short stacking energy: -58.739 Base-Backbone interact. energy: -0.105 local terms energy: -73.758761 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -11.692 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -264.807279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.807279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.807279 (E_RNA) where: Base-Base interactions energy: -165.746 where: short stacking energy: -92.740 Base-Backbone interact. energy: -0.112 local terms energy: -98.949069 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -16.470 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: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -268.930549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.930549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.939760 (E_RNA) where: Base-Base interactions energy: -167.067 where: short stacking energy: -89.332 Base-Backbone interact. energy: -0.169 local terms energy: -101.704153 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -248.772766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.772766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.772766 (E_RNA) where: Base-Base interactions energy: -153.492 where: short stacking energy: -76.826 Base-Backbone interact. energy: -0.149 local terms energy: -95.131754 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -264.874365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.874365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.874365 (E_RNA) where: Base-Base interactions energy: -159.615 where: short stacking energy: -88.627 Base-Backbone interact. energy: -0.475 local terms energy: -104.783737 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.000 (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: 414 Temperature: 1.100000 Total energy: -230.016163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.016163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.051590 (E_RNA) where: Base-Base interactions energy: -135.135 where: short stacking energy: -76.219 Base-Backbone interact. energy: -0.155 local terms energy: -94.761331 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -19.303 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: 414 Temperature: 1.150000 Total energy: -221.062049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.062049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.871364 (E_RNA) where: Base-Base interactions energy: -127.789 where: short stacking energy: -70.991 Base-Backbone interact. energy: -0.203 local terms energy: -95.878896 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -16.093 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -218.514420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.514420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.526748 (E_RNA) where: Base-Base interactions energy: -135.241 where: short stacking energy: -73.364 Base-Backbone interact. energy: -0.284 local terms energy: -83.001902 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -15.713 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: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -190.923803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.923803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.947792 (E_RNA) where: Base-Base interactions energy: -110.665 where: short stacking energy: -50.121 Base-Backbone interact. energy: -0.667 local terms energy: -79.615548 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -8.250 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: 414 Temperature: 1.300000 Total energy: -193.764389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.764389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.768597 (E_RNA) where: Base-Base interactions energy: -126.265 where: short stacking energy: -61.878 Base-Backbone interact. energy: -0.291 local terms energy: -67.212690 where: bonds (distance) C4'-P energy: -9.827 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -13.917 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: 414 Temperature: 1.350000 Total energy: -176.625805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.625805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.690804 (E_RNA) where: Base-Base interactions energy: -100.088 where: short stacking energy: -48.501 Base-Backbone interact. energy: -0.176 local terms energy: -76.426441 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -7.556 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -256.462841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.462841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.509629 (E_RNA) where: Base-Base interactions energy: -155.266 where: short stacking energy: -86.131 Base-Backbone interact. energy: 0.134 local terms energy: -101.377443 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -23.869 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: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -269.423416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.423416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.445517 (E_RNA) where: Base-Base interactions energy: -165.472 where: short stacking energy: -95.954 Base-Backbone interact. energy: -0.451 local terms energy: -103.522787 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -29.459 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: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -231.205554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.205554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.218396 (E_RNA) where: Base-Base interactions energy: -139.755 where: short stacking energy: -78.292 Base-Backbone interact. energy: -0.358 local terms energy: -91.105355 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -16.221 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: 415 Temperature: 1.050000 Total energy: -243.629145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.629145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.664864 (E_RNA) where: Base-Base interactions energy: -154.140 where: short stacking energy: -90.110 Base-Backbone interact. energy: -0.038 local terms energy: -89.486708 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -253.321707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.321707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.885670 (E_RNA) where: Base-Base interactions energy: -155.513 where: short stacking energy: -85.918 Base-Backbone interact. energy: 1.085 local terms energy: -99.457782 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -214.670157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.670157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.707062 (E_RNA) where: Base-Base interactions energy: -122.079 where: short stacking energy: -52.620 Base-Backbone interact. energy: -0.227 local terms energy: -92.401149 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -19.085 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -199.110991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.110991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.209044 (E_RNA) where: Base-Base interactions energy: -117.534 where: short stacking energy: -63.385 Base-Backbone interact. energy: 0.592 local terms energy: -84.267672 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -196.334080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.334080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.426952 (E_RNA) where: Base-Base interactions energy: -113.800 where: short stacking energy: -54.218 Base-Backbone interact. energy: -0.022 local terms energy: -82.604825 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -12.833 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: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -193.945588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.945588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.060666 (E_RNA) where: Base-Base interactions energy: -116.391 where: short stacking energy: -66.061 Base-Backbone interact. energy: 0.777 local terms energy: -78.446167 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -162.415087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.415087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.291672 (E_RNA) where: Base-Base interactions energy: -95.403 where: short stacking energy: -47.646 Base-Backbone interact. energy: -0.168 local terms energy: -69.720638 where: bonds (distance) C4'-P energy: -9.618 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -278.123382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.123382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.140973 (E_RNA) where: Base-Base interactions energy: -173.397 where: short stacking energy: -97.469 Base-Backbone interact. energy: -0.310 local terms energy: -104.434409 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -259.156050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.156050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.181148 (E_RNA) where: Base-Base interactions energy: -151.725 where: short stacking energy: -90.842 Base-Backbone interact. energy: -0.016 local terms energy: -107.440206 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -242.785752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.785752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.832496 (E_RNA) where: Base-Base interactions energy: -146.894 where: short stacking energy: -78.190 Base-Backbone interact. energy: -0.177 local terms energy: -95.760812 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -21.541 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: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -228.863557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.863557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.976568 (E_RNA) where: Base-Base interactions energy: -139.238 where: short stacking energy: -74.884 Base-Backbone interact. energy: -0.334 local terms energy: -89.404376 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -15.229 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: 416 Temperature: 1.100000 Total energy: -245.015761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.015761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.140784 (E_RNA) where: Base-Base interactions energy: -156.736 where: short stacking energy: -89.091 Base-Backbone interact. energy: -0.010 local terms energy: -88.395641 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -24.682 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: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -212.875967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.875967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.907956 (E_RNA) where: Base-Base interactions energy: -132.739 where: short stacking energy: -73.564 Base-Backbone interact. energy: 0.357 local terms energy: -80.526600 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -18.904 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: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -201.184051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.184051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.370738 (E_RNA) where: Base-Base interactions energy: -117.107 where: short stacking energy: -66.729 Base-Backbone interact. energy: 0.353 local terms energy: -84.617307 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -194.029632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.029632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.038147 (E_RNA) where: Base-Base interactions energy: -114.724 where: short stacking energy: -56.065 Base-Backbone interact. energy: -1.762 local terms energy: -77.552104 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -5.195 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: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -190.706155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.706155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.916653 (E_RNA) where: Base-Base interactions energy: -108.153 where: short stacking energy: -55.633 Base-Backbone interact. energy: -0.078 local terms energy: -82.685953 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -180.684820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.684820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.774645 (E_RNA) where: Base-Base interactions energy: -104.148 where: short stacking energy: -50.200 Base-Backbone interact. energy: 2.237 local terms energy: -78.864114 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -9.204 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: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -280.734989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.734989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.735687 (E_RNA) where: Base-Base interactions energy: -175.549 where: short stacking energy: -94.524 Base-Backbone interact. energy: -0.017 local terms energy: -105.170138 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -26.144 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: 417 Temperature: 0.950000 Total energy: -232.486418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.486418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.699405 (E_RNA) where: Base-Base interactions energy: -136.861 where: short stacking energy: -71.831 Base-Backbone interact. energy: -0.101 local terms energy: -95.737745 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -254.497773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.497773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.518196 (E_RNA) where: Base-Base interactions energy: -152.142 where: short stacking energy: -87.771 Base-Backbone interact. energy: -0.187 local terms energy: -102.189264 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -23.563 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: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -252.268336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.268336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.268336 (E_RNA) where: Base-Base interactions energy: -150.444 where: short stacking energy: -86.761 Base-Backbone interact. energy: -0.059 local terms energy: -101.765526 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -22.030 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: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -225.187747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.187747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.293043 (E_RNA) where: Base-Base interactions energy: -127.835 where: short stacking energy: -70.233 Base-Backbone interact. energy: -0.265 local terms energy: -97.193322 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -20.288 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: 417 Temperature: 1.150000 Total energy: -215.139029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.139029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.338393 (E_RNA) where: Base-Base interactions energy: -145.066 where: short stacking energy: -68.932 Base-Backbone interact. energy: 1.286 local terms energy: -71.558436 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -195.120115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.120115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.447787 (E_RNA) where: Base-Base interactions energy: -112.618 where: short stacking energy: -58.019 Base-Backbone interact. energy: 0.041 local terms energy: -82.870533 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -9.207 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -206.890571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.890571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.130836 (E_RNA) where: Base-Base interactions energy: -130.907 where: short stacking energy: -55.540 Base-Backbone interact. energy: -0.181 local terms energy: -76.043161 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -198.458948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.458948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.557371 (E_RNA) where: Base-Base interactions energy: -119.751 where: short stacking energy: -64.793 Base-Backbone interact. energy: -0.159 local terms energy: -78.647181 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -17.345 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: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -184.346876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.346876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.709385 (E_RNA) where: Base-Base interactions energy: -102.765 where: short stacking energy: -58.339 Base-Backbone interact. energy: -0.831 local terms energy: -81.113994 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -10.674 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: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -285.513611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.513611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.618469 (E_RNA) where: Base-Base interactions energy: -179.255 where: short stacking energy: -95.651 Base-Backbone interact. energy: 0.106 local terms energy: -106.469444 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -255.094939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.094939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.094939 (E_RNA) where: Base-Base interactions energy: -163.281 where: short stacking energy: -91.915 Base-Backbone interact. energy: -0.113 local terms energy: -91.700324 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -25.276 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: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -238.632356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.632356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.666903 (E_RNA) where: Base-Base interactions energy: -143.246 where: short stacking energy: -82.352 Base-Backbone interact. energy: 0.876 local terms energy: -96.296124 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -239.418069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.418069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.505242 (E_RNA) where: Base-Base interactions energy: -142.868 where: short stacking energy: -74.538 Base-Backbone interact. energy: -0.246 local terms energy: -96.390561 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -227.497073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.497073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.692148 (E_RNA) where: Base-Base interactions energy: -131.901 where: short stacking energy: -69.985 Base-Backbone interact. energy: -0.287 local terms energy: -95.504376 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -219.582401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.582401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.592504 (E_RNA) where: Base-Base interactions energy: -141.446 where: short stacking energy: -73.788 Base-Backbone interact. energy: -0.084 local terms energy: -78.062196 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -219.004238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.004238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.075702 (E_RNA) where: Base-Base interactions energy: -138.540 where: short stacking energy: -65.718 Base-Backbone interact. energy: -0.171 local terms energy: -80.364288 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -12.947 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -212.593430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.593430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.601011 (E_RNA) where: Base-Base interactions energy: -124.861 where: short stacking energy: -69.932 Base-Backbone interact. energy: 0.100 local terms energy: -87.839944 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -18.778 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: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -190.133586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.133586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.477869 (E_RNA) where: Base-Base interactions energy: -117.746 where: short stacking energy: -70.373 Base-Backbone interact. energy: -0.030 local terms energy: -72.701765 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -18.615 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: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -187.466552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.466552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.466552 (E_RNA) where: Base-Base interactions energy: -114.255 where: short stacking energy: -56.480 Base-Backbone interact. energy: -0.074 local terms energy: -73.137541 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -11.462 Dist. restrs. and SS energy: -0.000 (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: 419 Temperature: 0.900000 Total energy: -272.952599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.952599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.974569 (E_RNA) where: Base-Base interactions energy: -175.417 where: short stacking energy: -94.879 Base-Backbone interact. energy: -0.007 local terms energy: -97.551449 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -260.518782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.518782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.635604 (E_RNA) where: Base-Base interactions energy: -158.964 where: short stacking energy: -81.399 Base-Backbone interact. energy: -0.243 local terms energy: -101.428869 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -251.100565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.100565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.152899 (E_RNA) where: Base-Base interactions energy: -156.203 where: short stacking energy: -75.847 Base-Backbone interact. energy: -1.463 local terms energy: -93.487255 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -244.378817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.378817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.482145 (E_RNA) where: Base-Base interactions energy: -142.847 where: short stacking energy: -72.073 Base-Backbone interact. energy: -0.871 local terms energy: -100.763275 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -22.601 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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -214.129451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.129451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.262053 (E_RNA) where: Base-Base interactions energy: -123.807 where: short stacking energy: -59.824 Base-Backbone interact. energy: -0.091 local terms energy: -90.363929 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -12.571 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -225.162010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.162010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.179803 (E_RNA) where: Base-Base interactions energy: -139.520 where: short stacking energy: -75.219 Base-Backbone interact. energy: -1.398 local terms energy: -84.261516 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -18.917 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: 419 Temperature: 1.200000 Total energy: -201.186049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.186049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.235988 (E_RNA) where: Base-Base interactions energy: -119.487 where: short stacking energy: -60.035 Base-Backbone interact. energy: -1.699 local terms energy: -80.050606 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -15.052 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: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -183.032133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.032133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.090832 (E_RNA) where: Base-Base interactions energy: -118.622 where: short stacking energy: -60.903 Base-Backbone interact. energy: -0.339 local terms energy: -64.128915 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -10.364 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -13.068 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -172.574094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.574094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.942603 (E_RNA) where: Base-Base interactions energy: -91.735 where: short stacking energy: -59.244 Base-Backbone interact. energy: -0.575 local terms energy: -80.632868 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -183.860157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.860157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.154346 (E_RNA) where: Base-Base interactions energy: -111.351 where: short stacking energy: -55.988 Base-Backbone interact. energy: -0.287 local terms energy: -72.516285 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -6.634 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: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -281.553041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.553041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.627774 (E_RNA) where: Base-Base interactions energy: -176.997 where: short stacking energy: -94.655 Base-Backbone interact. energy: -0.002 local terms energy: -104.628237 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -25.432 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: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -272.582110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.582110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.584547 (E_RNA) where: Base-Base interactions energy: -166.132 where: short stacking energy: -88.028 Base-Backbone interact. energy: -0.226 local terms energy: -106.225773 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -21.608 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: 420 Temperature: 1.000000 Total energy: -261.587361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.587361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.587361 (E_RNA) where: Base-Base interactions energy: -153.287 where: short stacking energy: -84.004 Base-Backbone interact. energy: -0.827 local terms energy: -107.474260 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -15.920 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: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -236.378282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.378282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.837073 (E_RNA) where: Base-Base interactions energy: -145.851 where: short stacking energy: -82.342 Base-Backbone interact. energy: -0.209 local terms energy: -90.777551 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -21.883 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -227.276981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.276981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.360890 (E_RNA) where: Base-Base interactions energy: -127.076 where: short stacking energy: -67.908 Base-Backbone interact. energy: -0.165 local terms energy: -100.119223 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -20.616 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: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -216.177102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.177102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.201208 (E_RNA) where: Base-Base interactions energy: -124.598 where: short stacking energy: -67.632 Base-Backbone interact. energy: -0.112 local terms energy: -91.491702 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -17.578 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: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -207.058826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.058826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.200898 (E_RNA) where: Base-Base interactions energy: -129.371 where: short stacking energy: -58.659 Base-Backbone interact. energy: 0.036 local terms energy: -77.866345 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -10.329 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -196.360112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.360112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.363847 (E_RNA) where: Base-Base interactions energy: -125.980 where: short stacking energy: -65.500 Base-Backbone interact. energy: -0.312 local terms energy: -70.070951 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -15.877 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: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -198.253576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.253576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.319728 (E_RNA) where: Base-Base interactions energy: -119.278 where: short stacking energy: -61.189 Base-Backbone interact. energy: -0.105 local terms energy: -78.937081 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -21.274 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: 420 Temperature: 1.350000 Total energy: -178.462792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.462792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.430091 (E_RNA) where: Base-Base interactions energy: -106.706 where: short stacking energy: -52.901 Base-Backbone interact. energy: 0.805 local terms energy: -75.528940 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -11.497 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -295.809051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.809051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.836150 (E_RNA) where: Base-Base interactions energy: -179.473 where: short stacking energy: -101.056 Base-Backbone interact. energy: -0.001 local terms energy: -116.361818 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -32.711 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: 421 Temperature: 0.950000 Total energy: -266.216092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.216092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.311099 (E_RNA) where: Base-Base interactions energy: -165.053 where: short stacking energy: -93.847 Base-Backbone interact. energy: -0.018 local terms energy: -101.239704 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -24.144 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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -263.349564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.349564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.437627 (E_RNA) where: Base-Base interactions energy: -154.999 where: short stacking energy: -88.117 Base-Backbone interact. energy: -0.035 local terms energy: -108.403202 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -31.195 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: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -243.726363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.726363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.755807 (E_RNA) where: Base-Base interactions energy: -147.673 where: short stacking energy: -80.187 Base-Backbone interact. energy: 0.085 local terms energy: -96.167474 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -23.693 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: 421 Temperature: 1.100000 Total energy: -219.625315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.625315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.692672 (E_RNA) where: Base-Base interactions energy: -136.055 where: short stacking energy: -72.515 Base-Backbone interact. energy: -0.072 local terms energy: -83.566261 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -16.819 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: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -228.725896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.725896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.736487 (E_RNA) where: Base-Base interactions energy: -143.148 where: short stacking energy: -84.554 Base-Backbone interact. energy: -0.210 local terms energy: -85.378474 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -18.815 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: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -213.367272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.367272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.367272 (E_RNA) where: Base-Base interactions energy: -136.691 where: short stacking energy: -76.539 Base-Backbone interact. energy: -0.010 local terms energy: -76.666136 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -15.322 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: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -213.526389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.526389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.840556 (E_RNA) where: Base-Base interactions energy: -129.465 where: short stacking energy: -75.935 Base-Backbone interact. energy: 2.539 local terms energy: -86.913874 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -20.024 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -190.168478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.168478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.064860 (E_RNA) where: Base-Base interactions energy: -117.291 where: short stacking energy: -56.617 Base-Backbone interact. energy: 0.128 local terms energy: -73.901795 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -15.073 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -173.142554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.142554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.118287 (E_RNA) where: Base-Base interactions energy: -97.632 where: short stacking energy: -52.136 Base-Backbone interact. energy: -0.785 local terms energy: -76.701265 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -6.618 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -283.477676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.477676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.528445 (E_RNA) where: Base-Base interactions energy: -181.988 where: short stacking energy: -107.388 Base-Backbone interact. energy: -0.028 local terms energy: -101.512143 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -265.081190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.081190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.124927 (E_RNA) where: Base-Base interactions energy: -163.041 where: short stacking energy: -87.013 Base-Backbone interact. energy: -0.365 local terms energy: -101.719087 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -255.660915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.660915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.761172 (E_RNA) where: Base-Base interactions energy: -152.117 where: short stacking energy: -82.862 Base-Backbone interact. energy: -0.682 local terms energy: -102.962281 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -227.086034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.086034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.099072 (E_RNA) where: Base-Base interactions energy: -138.660 where: short stacking energy: -62.686 Base-Backbone interact. energy: -1.071 local terms energy: -87.368692 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -12.472 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: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -226.660610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.660610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.968671 (E_RNA) where: Base-Base interactions energy: -131.233 where: short stacking energy: -66.775 Base-Backbone interact. energy: -0.639 local terms energy: -95.096746 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -224.758748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.758748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.805014 (E_RNA) where: Base-Base interactions energy: -129.293 where: short stacking energy: -68.160 Base-Backbone interact. energy: -0.751 local terms energy: -94.760459 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -18.037 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: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -221.597653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.597653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.648647 (E_RNA) where: Base-Base interactions energy: -126.458 where: short stacking energy: -68.267 Base-Backbone interact. energy: -0.088 local terms energy: -95.101832 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -17.689 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: 422 Temperature: 1.250000 Total energy: -227.065724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.065724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.239110 (E_RNA) where: Base-Base interactions energy: -142.407 where: short stacking energy: -75.252 Base-Backbone interact. energy: -0.292 local terms energy: -84.540255 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -196.009975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.009975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.028372 (E_RNA) where: Base-Base interactions energy: -106.921 where: short stacking energy: -58.686 Base-Backbone interact. energy: 1.717 local terms energy: -90.824023 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -18.298 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: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -170.937306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.937306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.067015 (E_RNA) where: Base-Base interactions energy: -100.906 where: short stacking energy: -45.112 Base-Backbone interact. energy: -0.878 local terms energy: -69.283035 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -2.924 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -298.734542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.734542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.797491 (E_RNA) where: Base-Base interactions energy: -186.922 where: short stacking energy: -107.450 Base-Backbone interact. energy: -0.144 local terms energy: -111.731729 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -266.523722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.523722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.544940 (E_RNA) where: Base-Base interactions energy: -166.243 where: short stacking energy: -92.246 Base-Backbone interact. energy: -0.002 local terms energy: -100.299969 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -27.238 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: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -257.192374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.192374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.194698 (E_RNA) where: Base-Base interactions energy: -155.180 where: short stacking energy: -90.809 Base-Backbone interact. energy: -0.086 local terms energy: -101.928532 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -29.241 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: 423 Temperature: 1.050000 Total energy: -227.055895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.055895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.057176 (E_RNA) where: Base-Base interactions energy: -141.329 where: short stacking energy: -74.236 Base-Backbone interact. energy: -0.147 local terms energy: -85.581108 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -20.662 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: 423 Temperature: 1.100000 Total energy: -228.558298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.558298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.596992 (E_RNA) where: Base-Base interactions energy: -131.321 where: short stacking energy: -71.808 Base-Backbone interact. energy: -0.123 local terms energy: -97.153289 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -20.221 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: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -213.977525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.977525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.027410 (E_RNA) where: Base-Base interactions energy: -126.313 where: short stacking energy: -68.122 Base-Backbone interact. energy: -0.436 local terms energy: -87.278549 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -18.917 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: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -210.740729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.740729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.796183 (E_RNA) where: Base-Base interactions energy: -125.949 where: short stacking energy: -64.778 Base-Backbone interact. energy: -0.778 local terms energy: -84.069755 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -17.270 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: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -206.768573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.768573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.890789 (E_RNA) where: Base-Base interactions energy: -113.872 where: short stacking energy: -58.900 Base-Backbone interact. energy: -0.207 local terms energy: -92.812013 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -17.789 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: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -196.661152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.661152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.661152 (E_RNA) where: Base-Base interactions energy: -121.284 where: short stacking energy: -63.372 Base-Backbone interact. energy: 2.348 local terms energy: -77.725367 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -14.854 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -161.254971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.254971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.652029 (E_RNA) where: Base-Base interactions energy: -99.815 where: short stacking energy: -44.421 Base-Backbone interact. energy: 4.889 local terms energy: -68.726097 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -6.185 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -277.570299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.570299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.570299 (E_RNA) where: Base-Base interactions energy: -174.237 where: short stacking energy: -100.372 Base-Backbone interact. energy: 0.471 local terms energy: -103.804180 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -25.951 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: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -275.891287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.891287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.916737 (E_RNA) where: Base-Base interactions energy: -175.983 where: short stacking energy: -99.368 Base-Backbone interact. energy: -0.014 local terms energy: -99.919128 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -27.385 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: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -271.364724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.364724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.364724 (E_RNA) where: Base-Base interactions energy: -165.706 where: short stacking energy: -86.132 Base-Backbone interact. energy: 0.030 local terms energy: -105.688921 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -26.184 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: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -223.836924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.836924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.840934 (E_RNA) where: Base-Base interactions energy: -133.678 where: short stacking energy: -68.995 Base-Backbone interact. energy: -0.115 local terms energy: -90.048252 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -18.768 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: 424 Temperature: 1.100000 Total energy: -221.440664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.440664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.510520 (E_RNA) where: Base-Base interactions energy: -126.150 where: short stacking energy: -64.395 Base-Backbone interact. energy: -0.042 local terms energy: -95.318674 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -17.569 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: 424 Temperature: 1.150000 Total energy: -221.701088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.701088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.883404 (E_RNA) where: Base-Base interactions energy: -133.361 where: short stacking energy: -71.784 Base-Backbone interact. energy: 0.296 local terms energy: -88.818857 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -214.441385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.441385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.528003 (E_RNA) where: Base-Base interactions energy: -130.203 where: short stacking energy: -70.360 Base-Backbone interact. energy: -0.058 local terms energy: -84.267248 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -19.350 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: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -201.530111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.530111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.553746 (E_RNA) where: Base-Base interactions energy: -134.297 where: short stacking energy: -71.617 Base-Backbone interact. energy: -0.112 local terms energy: -67.144760 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -11.495 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -17.241 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: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -195.262506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.262506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.377127 (E_RNA) where: Base-Base interactions energy: -112.625 where: short stacking energy: -59.863 Base-Backbone interact. energy: -0.230 local terms energy: -82.521797 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -181.220899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.220899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.220899 (E_RNA) where: Base-Base interactions energy: -117.083 where: short stacking energy: -60.870 Base-Backbone interact. energy: -0.164 local terms energy: -63.974289 where: bonds (distance) C4'-P energy: -10.279 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -283.504007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.504007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.504007 (E_RNA) where: Base-Base interactions energy: -170.691 where: short stacking energy: -102.536 Base-Backbone interact. energy: 0.371 local terms energy: -113.183624 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -278.168553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.168553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.174109 (E_RNA) where: Base-Base interactions energy: -165.711 where: short stacking energy: -87.159 Base-Backbone interact. energy: -1.173 local terms energy: -111.290609 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -29.480 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: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -260.184041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.184041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.184041 (E_RNA) where: Base-Base interactions energy: -158.371 where: short stacking energy: -96.921 Base-Backbone interact. energy: -0.649 local terms energy: -101.164719 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -27.577 Dist. restrs. and SS energy: -0.000 (S_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: 425 Temperature: 1.050000 Total energy: -229.513500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.513500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.568359 (E_RNA) where: Base-Base interactions energy: -140.034 where: short stacking energy: -82.483 Base-Backbone interact. energy: -0.543 local terms energy: -88.991726 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -216.195889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.195889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.195889 (E_RNA) where: Base-Base interactions energy: -126.298 where: short stacking energy: -76.325 Base-Backbone interact. energy: -0.264 local terms energy: -89.633844 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -17.493 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: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -204.860562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.860562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.863086 (E_RNA) where: Base-Base interactions energy: -123.925 where: short stacking energy: -57.883 Base-Backbone interact. energy: -0.356 local terms energy: -80.581880 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -7.370 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: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -190.648354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.648354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.742955 (E_RNA) where: Base-Base interactions energy: -119.975 where: short stacking energy: -57.411 Base-Backbone interact. energy: 0.456 local terms energy: -71.223818 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -10.367 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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -206.401639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.401639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.616616 (E_RNA) where: Base-Base interactions energy: -133.952 where: short stacking energy: -65.860 Base-Backbone interact. energy: -0.345 local terms energy: -72.319012 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -17.603 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: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -193.930813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.930813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.952788 (E_RNA) where: Base-Base interactions energy: -125.606 where: short stacking energy: -60.974 Base-Backbone interact. energy: -0.075 local terms energy: -68.271591 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -9.583 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -12.491 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: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -165.643488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.643488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.643488 (E_RNA) where: Base-Base interactions energy: -98.598 where: short stacking energy: -45.431 Base-Backbone interact. energy: -0.501 local terms energy: -66.545073 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -3.198 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: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -280.660884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.660884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.786822 (E_RNA) where: Base-Base interactions energy: -169.363 where: short stacking energy: -103.055 Base-Backbone interact. energy: -0.004 local terms energy: -111.419076 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -269.710906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.710906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.733534 (E_RNA) where: Base-Base interactions energy: -177.565 where: short stacking energy: -99.976 Base-Backbone interact. energy: -0.054 local terms energy: -92.115099 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -24.083 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: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -230.550617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.550617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.687530 (E_RNA) where: Base-Base interactions energy: -135.923 where: short stacking energy: -74.222 Base-Backbone interact. energy: -0.112 local terms energy: -94.651647 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -240.625709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.625709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.626603 (E_RNA) where: Base-Base interactions energy: -142.485 where: short stacking energy: -84.675 Base-Backbone interact. energy: -0.193 local terms energy: -97.948712 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -211.131563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.131563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.136297 (E_RNA) where: Base-Base interactions energy: -126.948 where: short stacking energy: -68.908 Base-Backbone interact. energy: 0.114 local terms energy: -84.302240 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -14.540 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -221.911065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.911065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.071422 (E_RNA) where: Base-Base interactions energy: -123.730 where: short stacking energy: -68.598 Base-Backbone interact. energy: -0.447 local terms energy: -97.894861 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -18.523 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: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -196.036631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.036631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.295140 (E_RNA) where: Base-Base interactions energy: -119.017 where: short stacking energy: -59.274 Base-Backbone interact. energy: -0.463 local terms energy: -76.815117 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -203.163271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.163271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.164887 (E_RNA) where: Base-Base interactions energy: -126.220 where: short stacking energy: -64.802 Base-Backbone interact. energy: 0.511 local terms energy: -77.456448 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -10.426 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: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -183.647255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.647255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.082132 (E_RNA) where: Base-Base interactions energy: -111.585 where: short stacking energy: -56.734 Base-Backbone interact. energy: -0.036 local terms energy: -72.461343 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -9.448 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -159.788513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.788513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.806983 (E_RNA) where: Base-Base interactions energy: -89.766 where: short stacking energy: -43.376 Base-Backbone interact. energy: -0.892 local terms energy: -69.148871 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -5.863 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: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -297.382142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.382142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.574082 (E_RNA) where: Base-Base interactions energy: -175.653 where: short stacking energy: -110.703 Base-Backbone interact. energy: -0.013 local terms energy: -121.908624 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -263.892516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.892516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.917062 (E_RNA) where: Base-Base interactions energy: -154.864 where: short stacking energy: -83.408 Base-Backbone interact. energy: 0.510 local terms energy: -109.563707 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -27.400 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: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -229.901782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.901782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.928803 (E_RNA) where: Base-Base interactions energy: -137.388 where: short stacking energy: -69.727 Base-Backbone interact. energy: -0.017 local terms energy: -92.523387 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -13.235 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: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -252.391374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.391374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.416336 (E_RNA) where: Base-Base interactions energy: -154.196 where: short stacking energy: -85.371 Base-Backbone interact. energy: -0.001 local terms energy: -98.219044 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -24.238 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: 427 Temperature: 1.100000 Total energy: -232.311391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.311391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.348457 (E_RNA) where: Base-Base interactions energy: -139.994 where: short stacking energy: -77.186 Base-Backbone interact. energy: -0.144 local terms energy: -92.211039 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -226.796532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.796532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.922770 (E_RNA) where: Base-Base interactions energy: -137.580 where: short stacking energy: -73.798 Base-Backbone interact. energy: -0.151 local terms energy: -89.192105 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -197.052267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.052267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.113619 (E_RNA) where: Base-Base interactions energy: -116.942 where: short stacking energy: -64.447 Base-Backbone interact. energy: 0.392 local terms energy: -80.564008 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -192.351351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.351351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.351681 (E_RNA) where: Base-Base interactions energy: -116.478 where: short stacking energy: -58.640 Base-Backbone interact. energy: -0.125 local terms energy: -75.749240 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -15.735 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: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -196.780376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.780376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.982866 (E_RNA) where: Base-Base interactions energy: -119.369 where: short stacking energy: -60.450 Base-Backbone interact. energy: -0.602 local terms energy: -77.012481 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -10.663 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: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -168.170274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.170274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.410389 (E_RNA) where: Base-Base interactions energy: -98.977 where: short stacking energy: -45.041 Base-Backbone interact. energy: -1.159 local terms energy: -70.274094 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -1.802 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -282.099036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.099036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.575168 (E_RNA) where: Base-Base interactions energy: -171.618 where: short stacking energy: -101.031 Base-Backbone interact. energy: -0.185 local terms energy: -110.772084 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -30.115 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: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -259.096911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.096911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.097737 (E_RNA) where: Base-Base interactions energy: -165.147 where: short stacking energy: -90.647 Base-Backbone interact. energy: -0.079 local terms energy: -93.871229 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -262.268340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.268340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.268340 (E_RNA) where: Base-Base interactions energy: -162.875 where: short stacking energy: -90.715 Base-Backbone interact. energy: -0.041 local terms energy: -99.351693 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: -0.000 (S_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: 428 Temperature: 1.050000 Total energy: -228.561428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.561428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.657521 (E_RNA) where: Base-Base interactions energy: -136.653 where: short stacking energy: -77.458 Base-Backbone interact. energy: -0.010 local terms energy: -91.994827 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -222.813580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.813580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.814251 (E_RNA) where: Base-Base interactions energy: -131.434 where: short stacking energy: -67.159 Base-Backbone interact. energy: -0.029 local terms energy: -91.351336 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -18.179 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: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -224.294292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.294292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.326473 (E_RNA) where: Base-Base interactions energy: -127.922 where: short stacking energy: -62.434 Base-Backbone interact. energy: -0.185 local terms energy: -96.219153 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -22.451 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: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -206.299804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.299804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.418045 (E_RNA) where: Base-Base interactions energy: -121.879 where: short stacking energy: -55.934 Base-Backbone interact. energy: -0.449 local terms energy: -84.089968 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -12.769 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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -194.292465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.292465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.403447 (E_RNA) where: Base-Base interactions energy: -114.034 where: short stacking energy: -61.786 Base-Backbone interact. energy: 0.625 local terms energy: -80.994797 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -17.667 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: 428 Temperature: 1.300000 Total energy: -184.878900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.878900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.051860 (E_RNA) where: Base-Base interactions energy: -114.866 where: short stacking energy: -56.931 Base-Backbone interact. energy: 0.581 local terms energy: -70.767420 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -10.202 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -198.678762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.678762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.850687 (E_RNA) where: Base-Base interactions energy: -125.914 where: short stacking energy: -67.395 Base-Backbone interact. energy: -0.533 local terms energy: -75.404063 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -14.866 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -283.810404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.810404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.888962 (E_RNA) where: Base-Base interactions energy: -170.258 where: short stacking energy: -99.797 Base-Backbone interact. energy: -0.003 local terms energy: -113.628190 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -31.316 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: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -273.587308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.587308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.587308 (E_RNA) where: Base-Base interactions energy: -162.285 where: short stacking energy: -97.764 Base-Backbone interact. energy: -0.349 local terms energy: -110.952815 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -29.394 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: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -255.127574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.127574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.170287 (E_RNA) where: Base-Base interactions energy: -158.823 where: short stacking energy: -96.142 Base-Backbone interact. energy: -0.031 local terms energy: -96.316644 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -250.009666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.009666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.032360 (E_RNA) where: Base-Base interactions energy: -157.416 where: short stacking energy: -77.104 Base-Backbone interact. energy: -0.455 local terms energy: -92.161657 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -25.072 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: 429 Temperature: 1.100000 Total energy: -217.864451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.864451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.864451 (E_RNA) where: Base-Base interactions energy: -130.435 where: short stacking energy: -74.718 Base-Backbone interact. energy: -0.246 local terms energy: -87.183172 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -19.923 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: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -207.298350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.298350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.771927 (E_RNA) where: Base-Base interactions energy: -126.506 where: short stacking energy: -55.368 Base-Backbone interact. energy: -0.185 local terms energy: -81.081821 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -247.428739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.428739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.828268 (E_RNA) where: Base-Base interactions energy: -142.144 where: short stacking energy: -79.774 Base-Backbone interact. energy: -0.008 local terms energy: -105.676195 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -183.774869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.774869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.527797 (E_RNA) where: Base-Base interactions energy: -114.958 where: short stacking energy: -51.545 Base-Backbone interact. energy: -0.343 local terms energy: -71.226732 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -3.746 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -193.606942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.606942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.620617 (E_RNA) where: Base-Base interactions energy: -125.392 where: short stacking energy: -58.517 Base-Backbone interact. energy: 0.885 local terms energy: -69.113795 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -11.948 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -17.420 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: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -171.814768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.814768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.406993 (E_RNA) where: Base-Base interactions energy: -104.281 where: short stacking energy: -62.149 Base-Backbone interact. energy: -0.584 local terms energy: -70.542509 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -3.262 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -275.662816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.662816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.662816 (E_RNA) where: Base-Base interactions energy: -164.783 where: short stacking energy: -96.749 Base-Backbone interact. energy: -0.007 local terms energy: -110.873338 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -33.149 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: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -281.941201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.941201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.111550 (E_RNA) where: Base-Base interactions energy: -168.989 where: short stacking energy: -102.765 Base-Backbone interact. energy: -0.029 local terms energy: -113.094111 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -258.807907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.807907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.868570 (E_RNA) where: Base-Base interactions energy: -155.295 where: short stacking energy: -87.244 Base-Backbone interact. energy: -0.053 local terms energy: -103.520927 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -232.652036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.652036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.701933 (E_RNA) where: Base-Base interactions energy: -145.471 where: short stacking energy: -86.319 Base-Backbone interact. energy: -0.624 local terms energy: -86.607749 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -17.475 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: 430 Temperature: 1.100000 Total energy: -212.356793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.356793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.380058 (E_RNA) where: Base-Base interactions energy: -122.567 where: short stacking energy: -60.426 Base-Backbone interact. energy: -0.504 local terms energy: -89.309520 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -14.572 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: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -205.012306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.012306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.065390 (E_RNA) where: Base-Base interactions energy: -113.863 where: short stacking energy: -59.554 Base-Backbone interact. energy: -0.025 local terms energy: -91.178082 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -15.445 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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -206.722825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.722825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.722825 (E_RNA) where: Base-Base interactions energy: -135.032 where: short stacking energy: -71.982 Base-Backbone interact. energy: -0.075 local terms energy: -71.616601 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -11.272 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: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -182.149874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.149874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.687578 (E_RNA) where: Base-Base interactions energy: -110.014 where: short stacking energy: -57.542 Base-Backbone interact. energy: -1.481 local terms energy: -73.192599 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -217.710241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.710241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.912847 (E_RNA) where: Base-Base interactions energy: -126.402 where: short stacking energy: -64.892 Base-Backbone interact. energy: -0.314 local terms energy: -91.196845 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -9.697 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -164.088266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.088266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.608068 (E_RNA) where: Base-Base interactions energy: -97.082 where: short stacking energy: -51.130 Base-Backbone interact. energy: -0.160 local terms energy: -67.366124 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -276.012706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.012706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.013487 (E_RNA) where: Base-Base interactions energy: -160.632 where: short stacking energy: -100.418 Base-Backbone interact. energy: -0.215 local terms energy: -115.166965 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -265.907802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.907802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.940083 (E_RNA) where: Base-Base interactions energy: -166.470 where: short stacking energy: -97.922 Base-Backbone interact. energy: 0.322 local terms energy: -99.791793 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -258.526582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.526582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.529030 (E_RNA) where: Base-Base interactions energy: -150.199 where: short stacking energy: -91.815 Base-Backbone interact. energy: -0.472 local terms energy: -107.857367 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -26.942 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: 431 Temperature: 1.050000 Total energy: -229.099984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.099984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.264269 (E_RNA) where: Base-Base interactions energy: -131.290 where: short stacking energy: -73.652 Base-Backbone interact. energy: -0.925 local terms energy: -97.049414 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -21.156 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: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -225.145482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.145482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.180686 (E_RNA) where: Base-Base interactions energy: -134.447 where: short stacking energy: -71.863 Base-Backbone interact. energy: -0.103 local terms energy: -90.629966 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -18.745 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: 431 Temperature: 1.150000 Total energy: -202.689517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.689517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.689517 (E_RNA) where: Base-Base interactions energy: -120.062 where: short stacking energy: -63.293 Base-Backbone interact. energy: -0.131 local terms energy: -82.496480 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -12.379 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: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -210.828516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.828516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.860089 (E_RNA) where: Base-Base interactions energy: -127.859 where: short stacking energy: -65.720 Base-Backbone interact. energy: -0.176 local terms energy: -82.824852 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -15.595 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: 431 Temperature: 1.250000 Total energy: -181.494218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.494218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.780056 (E_RNA) where: Base-Base interactions energy: -122.422 where: short stacking energy: -57.016 Base-Backbone interact. energy: -0.299 local terms energy: -61.058654 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -194.720016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.720016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.127327 (E_RNA) where: Base-Base interactions energy: -120.255 where: short stacking energy: -67.124 Base-Backbone interact. energy: -0.612 local terms energy: -74.259866 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -174.059339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.059339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.103666 (E_RNA) where: Base-Base interactions energy: -105.126 where: short stacking energy: -56.439 Base-Backbone interact. energy: -0.152 local terms energy: -68.825125 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -14.536 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: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -273.051319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.051319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.062438 (E_RNA) where: Base-Base interactions energy: -163.628 where: short stacking energy: -92.731 Base-Backbone interact. energy: -0.156 local terms energy: -109.278744 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -26.561 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -249.625662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.625662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.625662 (E_RNA) where: Base-Base interactions energy: -152.033 where: short stacking energy: -85.613 Base-Backbone interact. energy: -0.001 local terms energy: -97.591340 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -25.923 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: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -261.324639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.324639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.469801 (E_RNA) where: Base-Base interactions energy: -157.817 where: short stacking energy: -86.062 Base-Backbone interact. energy: -0.034 local terms energy: -103.618564 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -27.415 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: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -242.181000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.181000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.342315 (E_RNA) where: Base-Base interactions energy: -144.934 where: short stacking energy: -81.782 Base-Backbone interact. energy: -0.243 local terms energy: -97.165222 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -20.651 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: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -211.466859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.466859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.515137 (E_RNA) where: Base-Base interactions energy: -125.204 where: short stacking energy: -67.729 Base-Backbone interact. energy: -0.128 local terms energy: -86.182560 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -242.291766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.291766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.440816 (E_RNA) where: Base-Base interactions energy: -151.311 where: short stacking energy: -89.936 Base-Backbone interact. energy: -0.251 local terms energy: -90.879287 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -203.466636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.466636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.498477 (E_RNA) where: Base-Base interactions energy: -123.719 where: short stacking energy: -64.675 Base-Backbone interact. energy: -0.086 local terms energy: -79.692911 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -12.926 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: 432 Temperature: 1.250000 Total energy: -178.614699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.614699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.014935 (E_RNA) where: Base-Base interactions energy: -98.407 where: short stacking energy: -52.730 Base-Backbone interact. energy: -0.204 local terms energy: -81.403769 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -10.979 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -193.215577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.215577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.216771 (E_RNA) where: Base-Base interactions energy: -111.656 where: short stacking energy: -54.328 Base-Backbone interact. energy: 0.010 local terms energy: -81.571070 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -11.904 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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -178.895580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.895580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.183030 (E_RNA) where: Base-Base interactions energy: -108.261 where: short stacking energy: -52.441 Base-Backbone interact. energy: -0.616 local terms energy: -70.305715 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -10.304 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: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -294.872222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.872222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.872222 (E_RNA) where: Base-Base interactions energy: -179.636 where: short stacking energy: -103.696 Base-Backbone interact. energy: -0.084 local terms energy: -115.152275 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -277.413683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.413683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.543005 (E_RNA) where: Base-Base interactions energy: -167.539 where: short stacking energy: -100.955 Base-Backbone interact. energy: 0.365 local terms energy: -110.368815 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -29.880 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: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -244.731224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.731224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.763636 (E_RNA) where: Base-Base interactions energy: -161.359 where: short stacking energy: -73.276 Base-Backbone interact. energy: -0.301 local terms energy: -83.103407 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -14.017 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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -252.822843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.822843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.863733 (E_RNA) where: Base-Base interactions energy: -159.137 where: short stacking energy: -88.208 Base-Backbone interact. energy: -0.018 local terms energy: -93.709421 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -227.603361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.603361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.672841 (E_RNA) where: Base-Base interactions energy: -138.608 where: short stacking energy: -76.240 Base-Backbone interact. energy: -0.751 local terms energy: -88.313571 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -20.530 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: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -225.658444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.658444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.672885 (E_RNA) where: Base-Base interactions energy: -144.971 where: short stacking energy: -80.314 Base-Backbone interact. energy: -0.318 local terms energy: -80.384727 where: bonds (distance) C4'-P energy: -9.056 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -212.600380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.600380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.650420 (E_RNA) where: Base-Base interactions energy: -125.066 where: short stacking energy: -64.376 Base-Backbone interact. energy: -0.095 local terms energy: -87.488849 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -21.442 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: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -191.700355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.700355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.165303 (E_RNA) where: Base-Base interactions energy: -113.896 where: short stacking energy: -46.211 Base-Backbone interact. energy: -0.762 local terms energy: -77.507189 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -9.383 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -205.607910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.607910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.635573 (E_RNA) where: Base-Base interactions energy: -126.339 where: short stacking energy: -64.632 Base-Backbone interact. energy: 0.702 local terms energy: -79.997914 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -17.410 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: 433 Temperature: 1.350000 Total energy: -184.454689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.454689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.767288 (E_RNA) where: Base-Base interactions energy: -105.645 where: short stacking energy: -51.327 Base-Backbone interact. energy: -0.745 local terms energy: -78.377136 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -11.119 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -291.129630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.129630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.147675 (E_RNA) where: Base-Base interactions energy: -182.767 where: short stacking energy: -100.714 Base-Backbone interact. energy: -0.013 local terms energy: -108.367789 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -29.553 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: 434 Temperature: 0.950000 Total energy: -290.076452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.076452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.122450 (E_RNA) where: Base-Base interactions energy: -180.355 where: short stacking energy: -103.946 Base-Backbone interact. energy: -0.260 local terms energy: -109.508020 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -32.085 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: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -258.824890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.824890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.824890 (E_RNA) where: Base-Base interactions energy: -155.737 where: short stacking energy: -92.891 Base-Backbone interact. energy: -0.001 local terms energy: -103.087603 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -227.163891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.163891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.171505 (E_RNA) where: Base-Base interactions energy: -156.513 where: short stacking energy: -63.957 Base-Backbone interact. energy: -0.846 local terms energy: -69.812685 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -7.646 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: 434 Temperature: 1.100000 Total energy: -226.572392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.572392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.598075 (E_RNA) where: Base-Base interactions energy: -139.932 where: short stacking energy: -76.347 Base-Backbone interact. energy: -0.439 local terms energy: -86.227235 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -14.948 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: 434 Temperature: 1.150000 Total energy: -200.453336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.453336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.430467 (E_RNA) where: Base-Base interactions energy: -118.878 where: short stacking energy: -60.856 Base-Backbone interact. energy: 1.276 local terms energy: -86.828467 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -12.137 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -203.885672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.885672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.904806 (E_RNA) where: Base-Base interactions energy: -129.580 where: short stacking energy: -68.799 Base-Backbone interact. energy: -0.207 local terms energy: -74.117884 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -187.437299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.437299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.501705 (E_RNA) where: Base-Base interactions energy: -114.640 where: short stacking energy: -53.588 Base-Backbone interact. energy: -0.252 local terms energy: -72.610158 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -168.310724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.310724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.617949 (E_RNA) where: Base-Base interactions energy: -99.605 where: short stacking energy: -41.982 Base-Backbone interact. energy: -0.173 local terms energy: -68.839944 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -4.069 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: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -179.130840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.130840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.165753 (E_RNA) where: Base-Base interactions energy: -104.705 where: short stacking energy: -47.313 Base-Backbone interact. energy: -0.511 local terms energy: -73.949880 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -8.331 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: 435 Temperature: 0.900000 Total energy: -284.532016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.532016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.532016 (E_RNA) where: Base-Base interactions energy: -177.979 where: short stacking energy: -97.006 Base-Backbone interact. energy: 0.025 local terms energy: -106.578146 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -28.710 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: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -256.785455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.785455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.885406 (E_RNA) where: Base-Base interactions energy: -156.755 where: short stacking energy: -92.566 Base-Backbone interact. energy: -0.089 local terms energy: -100.041372 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -25.068 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: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -258.783947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.783947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.818453 (E_RNA) where: Base-Base interactions energy: -157.297 where: short stacking energy: -94.162 Base-Backbone interact. energy: -0.130 local terms energy: -101.390609 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -27.480 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: 435 Temperature: 1.050000 Total energy: -237.967461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.967461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.306143 (E_RNA) where: Base-Base interactions energy: -147.147 where: short stacking energy: -73.961 Base-Backbone interact. energy: -0.227 local terms energy: -90.932430 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -18.391 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: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -206.014304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.014304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.081517 (E_RNA) where: Base-Base interactions energy: -116.593 where: short stacking energy: -64.522 Base-Backbone interact. energy: -0.094 local terms energy: -89.394296 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -15.225 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: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -207.174408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.174408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.935579 (E_RNA) where: Base-Base interactions energy: -139.742 where: short stacking energy: -64.014 Base-Backbone interact. energy: -0.486 local terms energy: -69.708045 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -197.729877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.729877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.822988 (E_RNA) where: Base-Base interactions energy: -114.877 where: short stacking energy: -60.066 Base-Backbone interact. energy: -0.186 local terms energy: -82.759960 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -16.724 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -199.493849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.493849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.877935 (E_RNA) where: Base-Base interactions energy: -123.710 where: short stacking energy: -59.176 Base-Backbone interact. energy: -0.321 local terms energy: -75.847526 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -186.721058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.721058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.006556 (E_RNA) where: Base-Base interactions energy: -109.908 where: short stacking energy: -53.729 Base-Backbone interact. energy: -0.612 local terms energy: -76.486907 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -190.121999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.121999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.174952 (E_RNA) where: Base-Base interactions energy: -114.752 where: short stacking energy: -56.376 Base-Backbone interact. energy: 1.295 local terms energy: -76.717955 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -286.164213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.164213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.294712 (E_RNA) where: Base-Base interactions energy: -169.843 where: short stacking energy: -101.524 Base-Backbone interact. energy: -0.002 local terms energy: -116.450455 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -266.128602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.128602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.188455 (E_RNA) where: Base-Base interactions energy: -158.752 where: short stacking energy: -86.438 Base-Backbone interact. energy: -0.147 local terms energy: -107.289512 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -257.228439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.228439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.260651 (E_RNA) where: Base-Base interactions energy: -161.345 where: short stacking energy: -81.611 Base-Backbone interact. energy: -0.063 local terms energy: -95.852930 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -23.547 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: 436 Temperature: 1.050000 Total energy: -214.693116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.693116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.893302 (E_RNA) where: Base-Base interactions energy: -126.506 where: short stacking energy: -73.052 Base-Backbone interact. energy: -0.262 local terms energy: -91.125224 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -17.553 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -213.877703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.877703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.169685 (E_RNA) where: Base-Base interactions energy: -128.106 where: short stacking energy: -67.086 Base-Backbone interact. energy: -0.095 local terms energy: -85.967909 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -196.840409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.840409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.580284 (E_RNA) where: Base-Base interactions energy: -124.087 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.718 local terms energy: -74.775879 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -204.522463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.522463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.553606 (E_RNA) where: Base-Base interactions energy: -126.205 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.814 local terms energy: -77.533942 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -13.867 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: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -193.284361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.284361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.311036 (E_RNA) where: Base-Base interactions energy: -119.828 where: short stacking energy: -56.783 Base-Backbone interact. energy: -0.138 local terms energy: -73.344676 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -7.115 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: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -189.506650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.506650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.959964 (E_RNA) where: Base-Base interactions energy: -114.416 where: short stacking energy: -62.900 Base-Backbone interact. energy: -0.095 local terms energy: -75.448787 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -187.480985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.480985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.505906 (E_RNA) where: Base-Base interactions energy: -112.315 where: short stacking energy: -43.434 Base-Backbone interact. energy: 0.369 local terms energy: -75.560213 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -7.396 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: 437 Temperature: 0.900000 Total energy: -274.750310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.750310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.810633 (E_RNA) where: Base-Base interactions energy: -168.965 where: short stacking energy: -103.785 Base-Backbone interact. energy: -0.054 local terms energy: -105.791409 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -29.593 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: 437 Temperature: 0.950000 Total energy: -271.326231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.326231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.347330 (E_RNA) where: Base-Base interactions energy: -165.071 where: short stacking energy: -95.905 Base-Backbone interact. energy: -0.021 local terms energy: -106.255500 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -27.044 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: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -272.131016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.131016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.313538 (E_RNA) where: Base-Base interactions energy: -169.912 where: short stacking energy: -95.565 Base-Backbone interact. energy: -0.059 local terms energy: -102.341899 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -223.828949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.828949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.925371 (E_RNA) where: Base-Base interactions energy: -134.826 where: short stacking energy: -67.880 Base-Backbone interact. energy: -0.353 local terms energy: -90.746353 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -233.751461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.751461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.775252 (E_RNA) where: Base-Base interactions energy: -142.928 where: short stacking energy: -85.244 Base-Backbone interact. energy: -0.048 local terms energy: -90.800002 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -21.780 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: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -207.757459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.757459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.757459 (E_RNA) where: Base-Base interactions energy: -120.814 where: short stacking energy: -60.249 Base-Backbone interact. energy: -0.172 local terms energy: -86.771285 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -14.539 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: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -197.610834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.610834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.768881 (E_RNA) where: Base-Base interactions energy: -111.501 where: short stacking energy: -59.603 Base-Backbone interact. energy: -0.364 local terms energy: -88.904197 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -217.286668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.286668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.375686 (E_RNA) where: Base-Base interactions energy: -134.951 where: short stacking energy: -65.626 Base-Backbone interact. energy: 0.654 local terms energy: -83.078440 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -17.912 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: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -188.648336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.648336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.957591 (E_RNA) where: Base-Base interactions energy: -110.525 where: short stacking energy: -52.169 Base-Backbone interact. energy: -0.034 local terms energy: -78.398723 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -9.812 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -177.371510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.371510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.579125 (E_RNA) where: Base-Base interactions energy: -110.491 where: short stacking energy: -44.742 Base-Backbone interact. energy: 0.293 local terms energy: -71.381676 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -2.266 tors. eta vs tors. theta energy: -8.607 Dist. restrs. and SS energy: 4.208 (S_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: 438 Temperature: 0.900000 Total energy: -267.890186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.890186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.036840 (E_RNA) where: Base-Base interactions energy: -157.332 where: short stacking energy: -87.703 Base-Backbone interact. energy: -0.001 local terms energy: -110.703420 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -271.748017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.748017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.748017 (E_RNA) where: Base-Base interactions energy: -165.237 where: short stacking energy: -99.939 Base-Backbone interact. energy: -0.027 local terms energy: -106.484942 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -30.474 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: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -222.206470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.206470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.767272 (E_RNA) where: Base-Base interactions energy: -128.213 where: short stacking energy: -74.147 Base-Backbone interact. energy: -0.195 local terms energy: -96.359429 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -252.085445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.085445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.085445 (E_RNA) where: Base-Base interactions energy: -159.219 where: short stacking energy: -90.037 Base-Backbone interact. energy: -0.282 local terms energy: -92.584429 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -16.323 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: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -216.876109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.876109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.908123 (E_RNA) where: Base-Base interactions energy: -132.819 where: short stacking energy: -73.417 Base-Backbone interact. energy: -0.155 local terms energy: -83.934200 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -19.193 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -253.857079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.857079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.089210 (E_RNA) where: Base-Base interactions energy: -143.761 where: short stacking energy: -89.759 Base-Backbone interact. energy: -0.101 local terms energy: -110.226990 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -207.116967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.116967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.833640 (E_RNA) where: Base-Base interactions energy: -121.147 where: short stacking energy: -60.335 Base-Backbone interact. energy: -0.044 local terms energy: -86.642267 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -187.591949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.591949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.264403 (E_RNA) where: Base-Base interactions energy: -106.789 where: short stacking energy: -49.883 Base-Backbone interact. energy: -0.364 local terms energy: -82.111819 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -182.943105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.943105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.970220 (E_RNA) where: Base-Base interactions energy: -111.968 where: short stacking energy: -49.476 Base-Backbone interact. energy: -0.094 local terms energy: -70.908019 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -162.281656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.281656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.293570 (E_RNA) where: Base-Base interactions energy: -93.412 where: short stacking energy: -41.172 Base-Backbone interact. energy: -0.272 local terms energy: -68.609851 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: 1.636 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: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -272.183853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.183853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.213396 (E_RNA) where: Base-Base interactions energy: -168.754 where: short stacking energy: -96.875 Base-Backbone interact. energy: -0.148 local terms energy: -103.312047 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -269.221506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.221506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.232419 (E_RNA) where: Base-Base interactions energy: -169.175 where: short stacking energy: -103.265 Base-Backbone interact. energy: 0.533 local terms energy: -100.590781 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -28.136 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: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -240.614470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.614470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.959353 (E_RNA) where: Base-Base interactions energy: -141.528 where: short stacking energy: -83.012 Base-Backbone interact. energy: 1.515 local terms energy: -102.946779 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -240.150872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.150872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.349446 (E_RNA) where: Base-Base interactions energy: -142.222 where: short stacking energy: -69.481 Base-Backbone interact. energy: -0.144 local terms energy: -97.983465 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -219.206862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.206862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.369871 (E_RNA) where: Base-Base interactions energy: -138.343 where: short stacking energy: -70.803 Base-Backbone interact. energy: -0.099 local terms energy: -80.927519 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -16.935 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -247.457203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.457203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.585499 (E_RNA) where: Base-Base interactions energy: -146.311 where: short stacking energy: -84.096 Base-Backbone interact. energy: -0.926 local terms energy: -100.348212 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -207.549642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.549642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.636387 (E_RNA) where: Base-Base interactions energy: -123.041 where: short stacking energy: -64.504 Base-Backbone interact. energy: -0.049 local terms energy: -84.546755 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -16.053 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -181.857439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.857439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.546698 (E_RNA) where: Base-Base interactions energy: -108.498 where: short stacking energy: -52.248 Base-Backbone interact. energy: -0.000 local terms energy: -75.048296 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -199.243117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.243117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.355703 (E_RNA) where: Base-Base interactions energy: -115.854 where: short stacking energy: -54.161 Base-Backbone interact. energy: -0.690 local terms energy: -82.811597 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -13.081 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -177.548857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.548857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.762652 (E_RNA) where: Base-Base interactions energy: -110.678 where: short stacking energy: -58.661 Base-Backbone interact. energy: -0.155 local terms energy: -69.929781 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -10.555 Dist. restrs. and SS energy: 3.214 (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: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -275.761259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.761259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.795535 (E_RNA) where: Base-Base interactions energy: -174.112 where: short stacking energy: -97.810 Base-Backbone interact. energy: -0.034 local terms energy: -101.648957 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -257.882027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.882027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.882027 (E_RNA) where: Base-Base interactions energy: -156.862 where: short stacking energy: -89.142 Base-Backbone interact. energy: -0.002 local terms energy: -101.018402 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -256.989274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.989274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.061081 (E_RNA) where: Base-Base interactions energy: -156.426 where: short stacking energy: -89.396 Base-Backbone interact. energy: 1.318 local terms energy: -101.953573 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -250.037491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.037491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.037491 (E_RNA) where: Base-Base interactions energy: -146.183 where: short stacking energy: -79.548 Base-Backbone interact. energy: -0.036 local terms energy: -103.817870 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -234.589464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.589464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.622473 (E_RNA) where: Base-Base interactions energy: -139.263 where: short stacking energy: -78.778 Base-Backbone interact. energy: -0.089 local terms energy: -95.269840 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -197.763806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.763806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.866311 (E_RNA) where: Base-Base interactions energy: -124.505 where: short stacking energy: -65.635 Base-Backbone interact. energy: -0.320 local terms energy: -73.041984 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -10.297 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -187.676165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.676165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.057933 (E_RNA) where: Base-Base interactions energy: -109.135 where: short stacking energy: -58.477 Base-Backbone interact. energy: -0.977 local terms energy: -81.946049 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -189.028278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.028278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.882137 (E_RNA) where: Base-Base interactions energy: -120.954 where: short stacking energy: -60.339 Base-Backbone interact. energy: -0.097 local terms energy: -70.830510 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -192.885343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.885343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.088775 (E_RNA) where: Base-Base interactions energy: -114.065 where: short stacking energy: -53.797 Base-Backbone interact. energy: 0.490 local terms energy: -79.513574 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -13.622 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -173.973422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.973422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.889415 (E_RNA) where: Base-Base interactions energy: -101.931 where: short stacking energy: -48.224 Base-Backbone interact. energy: 0.612 local terms energy: -75.570907 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -276.957768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.957768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.994748 (E_RNA) where: Base-Base interactions energy: -172.306 where: short stacking energy: -95.178 Base-Backbone interact. energy: -0.024 local terms energy: -104.665113 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -258.549536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.549536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.549536 (E_RNA) where: Base-Base interactions energy: -151.397 where: short stacking energy: -91.341 Base-Backbone interact. energy: -0.001 local terms energy: -107.151844 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -264.444207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.444207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.644556 (E_RNA) where: Base-Base interactions energy: -159.164 where: short stacking energy: -93.011 Base-Backbone interact. energy: -0.547 local terms energy: -104.933472 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -32.071 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: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -244.126545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.126545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.131002 (E_RNA) where: Base-Base interactions energy: -158.778 where: short stacking energy: -87.651 Base-Backbone interact. energy: -0.098 local terms energy: -85.255600 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -239.645404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.645404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.680074 (E_RNA) where: Base-Base interactions energy: -155.075 where: short stacking energy: -83.754 Base-Backbone interact. energy: -0.090 local terms energy: -84.514911 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -20.049 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: 441 Temperature: 1.150000 Total energy: -196.326132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.326132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.986923 (E_RNA) where: Base-Base interactions energy: -111.909 where: short stacking energy: -59.105 Base-Backbone interact. energy: 0.202 local terms energy: -87.279631 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -14.089 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -187.514613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.514613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.967835 (E_RNA) where: Base-Base interactions energy: -113.752 where: short stacking energy: -56.217 Base-Backbone interact. energy: 1.037 local terms energy: -75.253294 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -12.012 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: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -197.573098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.573098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.720429 (E_RNA) where: Base-Base interactions energy: -120.870 where: short stacking energy: -62.286 Base-Backbone interact. energy: -0.754 local terms energy: -78.097094 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -177.229961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.229961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.890076 (E_RNA) where: Base-Base interactions energy: -105.982 where: short stacking energy: -50.798 Base-Backbone interact. energy: -0.170 local terms energy: -73.737761 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -177.152077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.152077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.091534 (E_RNA) where: Base-Base interactions energy: -109.233 where: short stacking energy: -56.062 Base-Backbone interact. energy: -0.306 local terms energy: -70.552897 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -279.712758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.712758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.861701 (E_RNA) where: Base-Base interactions energy: -165.630 where: short stacking energy: -96.621 Base-Backbone interact. energy: -0.849 local terms energy: -113.382663 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -30.319 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: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -271.205486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.205486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.245638 (E_RNA) where: Base-Base interactions energy: -163.499 where: short stacking energy: -96.185 Base-Backbone interact. energy: -0.378 local terms energy: -107.368123 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -28.065 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: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -259.523067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.523067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.676556 (E_RNA) where: Base-Base interactions energy: -159.643 where: short stacking energy: -101.264 Base-Backbone interact. energy: -0.056 local terms energy: -99.977323 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -240.426067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.426067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.426067 (E_RNA) where: Base-Base interactions energy: -154.172 where: short stacking energy: -90.798 Base-Backbone interact. energy: 0.441 local terms energy: -86.695280 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -233.327356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.327356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.441564 (E_RNA) where: Base-Base interactions energy: -138.131 where: short stacking energy: -76.010 Base-Backbone interact. energy: -0.072 local terms energy: -95.238611 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -19.837 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -199.587468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.587468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.359105 (E_RNA) where: Base-Base interactions energy: -122.895 where: short stacking energy: -66.946 Base-Backbone interact. energy: -0.249 local terms energy: -79.214750 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -15.269 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -208.256454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.256454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.709038 (E_RNA) where: Base-Base interactions energy: -122.152 where: short stacking energy: -64.851 Base-Backbone interact. energy: -1.187 local terms energy: -85.370610 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -18.843 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: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -197.550076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.550076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.555722 (E_RNA) where: Base-Base interactions energy: -116.888 where: short stacking energy: -71.276 Base-Backbone interact. energy: 0.301 local terms energy: -82.968636 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -10.319 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 2.006 (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: 442 Temperature: 1.300000 Total energy: -184.072855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.072855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.459384 (E_RNA) where: Base-Base interactions energy: -102.308 where: short stacking energy: -64.988 Base-Backbone interact. energy: -0.103 local terms energy: -86.048583 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -166.438268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.438268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.682221 (E_RNA) where: Base-Base interactions energy: -107.512 where: short stacking energy: -52.349 Base-Backbone interact. energy: 1.982 local terms energy: -61.152645 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -7.467 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: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -290.191856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.191856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.214603 (E_RNA) where: Base-Base interactions energy: -186.982 where: short stacking energy: -114.257 Base-Backbone interact. energy: -0.016 local terms energy: -103.216207 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -269.849009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.849009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.912578 (E_RNA) where: Base-Base interactions energy: -157.239 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.789 local terms energy: -111.884160 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -254.213623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.213623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.337587 (E_RNA) where: Base-Base interactions energy: -152.540 where: short stacking energy: -88.506 Base-Backbone interact. energy: -0.906 local terms energy: -100.891843 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -24.353 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -251.227792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.227792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.351592 (E_RNA) where: Base-Base interactions energy: -149.646 where: short stacking energy: -87.797 Base-Backbone interact. energy: -0.268 local terms energy: -101.438330 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -215.447261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.447261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.468179 (E_RNA) where: Base-Base interactions energy: -121.376 where: short stacking energy: -69.120 Base-Backbone interact. energy: -1.063 local terms energy: -93.029547 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -200.654882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.654882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.422166 (E_RNA) where: Base-Base interactions energy: -118.304 where: short stacking energy: -63.880 Base-Backbone interact. energy: -0.997 local terms energy: -83.121637 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -212.837977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.837977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.205190 (E_RNA) where: Base-Base interactions energy: -133.101 where: short stacking energy: -58.919 Base-Backbone interact. energy: -1.085 local terms energy: -81.019374 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -191.219694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.219694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.288646 (E_RNA) where: Base-Base interactions energy: -111.405 where: short stacking energy: -58.914 Base-Backbone interact. energy: -0.068 local terms energy: -79.815675 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -10.723 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -176.362325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.362325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.944326 (E_RNA) where: Base-Base interactions energy: -111.499 where: short stacking energy: -56.185 Base-Backbone interact. energy: -0.387 local terms energy: -69.058155 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -7.965 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -197.430523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.430523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.497293 (E_RNA) where: Base-Base interactions energy: -119.232 where: short stacking energy: -52.618 Base-Backbone interact. energy: -0.384 local terms energy: -77.880985 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -5.690 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: 444 Temperature: 0.900000 Total energy: -275.547070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.547070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.666335 (E_RNA) where: Base-Base interactions energy: -170.861 where: short stacking energy: -86.472 Base-Backbone interact. energy: -0.178 local terms energy: -104.627103 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -26.607 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: 444 Temperature: 0.950000 Total energy: -259.582348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.582348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.595845 (E_RNA) where: Base-Base interactions energy: -159.267 where: short stacking energy: -91.625 Base-Backbone interact. energy: -0.150 local terms energy: -100.178471 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -22.881 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: 444 Temperature: 1.000000 Total energy: -253.959641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.959641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.002048 (E_RNA) where: Base-Base interactions energy: -153.645 where: short stacking energy: -86.734 Base-Backbone interact. energy: -0.287 local terms energy: -100.069558 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -239.054543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.054543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.187049 (E_RNA) where: Base-Base interactions energy: -143.287 where: short stacking energy: -77.101 Base-Backbone interact. energy: 2.331 local terms energy: -98.230855 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -202.703060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.703060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.022050 (E_RNA) where: Base-Base interactions energy: -120.989 where: short stacking energy: -73.551 Base-Backbone interact. energy: -0.230 local terms energy: -81.802506 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -202.427932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.427932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.097174 (E_RNA) where: Base-Base interactions energy: -125.141 where: short stacking energy: -58.753 Base-Backbone interact. energy: -0.049 local terms energy: -79.907250 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -199.335290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.335290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.651530 (E_RNA) where: Base-Base interactions energy: -121.786 where: short stacking energy: -66.682 Base-Backbone interact. energy: 0.345 local terms energy: -78.210392 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -14.283 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: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -194.808348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.808348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.659957 (E_RNA) where: Base-Base interactions energy: -120.665 where: short stacking energy: -60.573 Base-Backbone interact. energy: 0.116 local terms energy: -78.110761 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -190.224253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.224253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.233973 (E_RNA) where: Base-Base interactions energy: -115.731 where: short stacking energy: -56.086 Base-Backbone interact. energy: -0.799 local terms energy: -73.704622 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -175.997947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.997947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.593169 (E_RNA) where: Base-Base interactions energy: -103.720 where: short stacking energy: -54.117 Base-Backbone interact. energy: -0.709 local terms energy: -74.164090 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -279.320023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.320023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.401567 (E_RNA) where: Base-Base interactions energy: -169.685 where: short stacking energy: -108.559 Base-Backbone interact. energy: -0.954 local terms energy: -108.762686 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -259.191062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.191062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.194716 (E_RNA) where: Base-Base interactions energy: -161.618 where: short stacking energy: -89.476 Base-Backbone interact. energy: -0.623 local terms energy: -96.954158 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -26.630 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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -249.058458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.058458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.058458 (E_RNA) where: Base-Base interactions energy: -153.520 where: short stacking energy: -82.959 Base-Backbone interact. energy: -0.101 local terms energy: -95.437376 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -238.873528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.873528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.089417 (E_RNA) where: Base-Base interactions energy: -139.021 where: short stacking energy: -76.403 Base-Backbone interact. energy: -1.067 local terms energy: -99.001870 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -225.263393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.263393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.263393 (E_RNA) where: Base-Base interactions energy: -139.943 where: short stacking energy: -70.684 Base-Backbone interact. energy: 1.855 local terms energy: -87.175241 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -20.342 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: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -208.668871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.668871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.632857 (E_RNA) where: Base-Base interactions energy: -125.037 where: short stacking energy: -61.478 Base-Backbone interact. energy: 0.428 local terms energy: -88.024300 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -216.368983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.368983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.402009 (E_RNA) where: Base-Base interactions energy: -130.241 where: short stacking energy: -67.187 Base-Backbone interact. energy: -0.116 local terms energy: -86.045200 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -208.126244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.126244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.464075 (E_RNA) where: Base-Base interactions energy: -132.125 where: short stacking energy: -66.476 Base-Backbone interact. energy: -0.657 local terms energy: -75.681526 where: bonds (distance) C4'-P energy: -10.164 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -11.368 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: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -181.592555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.592555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.667837 (E_RNA) where: Base-Base interactions energy: -105.390 where: short stacking energy: -54.800 Base-Backbone interact. energy: -0.326 local terms energy: -75.952099 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -11.333 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: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -178.948043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.948043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.309719 (E_RNA) where: Base-Base interactions energy: -114.371 where: short stacking energy: -52.272 Base-Backbone interact. energy: -0.443 local terms energy: -66.495965 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -274.474405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.474405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.488351 (E_RNA) where: Base-Base interactions energy: -170.719 where: short stacking energy: -101.726 Base-Backbone interact. energy: -0.041 local terms energy: -103.728362 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -24.483 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: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -262.032629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.032629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.032629 (E_RNA) where: Base-Base interactions energy: -155.579 where: short stacking energy: -90.547 Base-Backbone interact. energy: -0.077 local terms energy: -106.376958 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -240.934776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.934776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.937979 (E_RNA) where: Base-Base interactions energy: -152.606 where: short stacking energy: -95.616 Base-Backbone interact. energy: -0.583 local terms energy: -87.748375 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -231.288677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.288677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.344352 (E_RNA) where: Base-Base interactions energy: -144.725 where: short stacking energy: -83.954 Base-Backbone interact. energy: -0.008 local terms energy: -86.611248 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -234.276082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.276082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.306347 (E_RNA) where: Base-Base interactions energy: -137.915 where: short stacking energy: -71.329 Base-Backbone interact. energy: 0.498 local terms energy: -96.888612 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -16.407 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -218.170260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.170260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.192945 (E_RNA) where: Base-Base interactions energy: -134.506 where: short stacking energy: -58.534 Base-Backbone interact. energy: -0.303 local terms energy: -83.384176 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -14.746 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: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -205.655378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.655378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.742301 (E_RNA) where: Base-Base interactions energy: -116.764 where: short stacking energy: -55.615 Base-Backbone interact. energy: -0.208 local terms energy: -88.770085 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -11.122 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: 446 Temperature: 1.250000 Total energy: -195.186930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.186930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.389088 (E_RNA) where: Base-Base interactions energy: -121.866 where: short stacking energy: -65.245 Base-Backbone interact. energy: -0.202 local terms energy: -73.321235 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -11.845 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -189.814460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.814460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.241833 (E_RNA) where: Base-Base interactions energy: -110.068 where: short stacking energy: -60.692 Base-Backbone interact. energy: -0.125 local terms energy: -80.048550 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -169.949751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.949751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.502735 (E_RNA) where: Base-Base interactions energy: -107.648 where: short stacking energy: -47.130 Base-Backbone interact. energy: -0.392 local terms energy: -63.462348 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -275.871741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.871741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.937404 (E_RNA) where: Base-Base interactions energy: -176.414 where: short stacking energy: -100.035 Base-Backbone interact. energy: -0.025 local terms energy: -99.498282 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -24.849 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: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -245.690459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.690459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.690459 (E_RNA) where: Base-Base interactions energy: -149.255 where: short stacking energy: -83.077 Base-Backbone interact. energy: -0.043 local terms energy: -96.392674 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -22.773 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: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -249.600919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.600919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.600919 (E_RNA) where: Base-Base interactions energy: -151.997 where: short stacking energy: -82.653 Base-Backbone interact. energy: -0.133 local terms energy: -97.471465 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -11.227 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: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -232.020478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.020478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.020478 (E_RNA) where: Base-Base interactions energy: -151.462 where: short stacking energy: -68.542 Base-Backbone interact. energy: -0.233 local terms energy: -80.325423 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -217.489558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.489558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.489558 (E_RNA) where: Base-Base interactions energy: -131.320 where: short stacking energy: -77.990 Base-Backbone interact. energy: -0.019 local terms energy: -86.150385 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -18.616 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: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -214.320350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.320350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.365366 (E_RNA) where: Base-Base interactions energy: -135.252 where: short stacking energy: -76.134 Base-Backbone interact. energy: -0.445 local terms energy: -78.668962 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -217.246159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.246159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.273152 (E_RNA) where: Base-Base interactions energy: -136.884 where: short stacking energy: -77.268 Base-Backbone interact. energy: -0.127 local terms energy: -80.262524 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -15.882 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: 447 Temperature: 1.250000 Total energy: -210.193444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.193444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.437666 (E_RNA) where: Base-Base interactions energy: -128.341 where: short stacking energy: -56.303 Base-Backbone interact. energy: -0.871 local terms energy: -81.225218 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -197.891883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.891883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.901553 (E_RNA) where: Base-Base interactions energy: -121.381 where: short stacking energy: -68.241 Base-Backbone interact. energy: -0.252 local terms energy: -76.268898 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -19.281 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: 447 Temperature: 1.350000 Total energy: -169.117229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.117229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.374247 (E_RNA) where: Base-Base interactions energy: -93.566 where: short stacking energy: -50.196 Base-Backbone interact. energy: -0.275 local terms energy: -75.533401 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -277.426922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.426922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.426922 (E_RNA) where: Base-Base interactions energy: -167.494 where: short stacking energy: -93.490 Base-Backbone interact. energy: -0.034 local terms energy: -109.899535 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -29.164 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -239.292165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.292165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.348120 (E_RNA) where: Base-Base interactions energy: -145.386 where: short stacking energy: -75.018 Base-Backbone interact. energy: 0.130 local terms energy: -94.092294 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -238.415397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.415397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.415397 (E_RNA) where: Base-Base interactions energy: -141.072 where: short stacking energy: -78.441 Base-Backbone interact. energy: -0.138 local terms energy: -97.205551 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -14.907 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: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -240.929959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.929959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.032078 (E_RNA) where: Base-Base interactions energy: -139.601 where: short stacking energy: -77.503 Base-Backbone interact. energy: -0.691 local terms energy: -100.740498 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -213.214633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.214633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.648137 (E_RNA) where: Base-Base interactions energy: -127.199 where: short stacking energy: -70.524 Base-Backbone interact. energy: 1.805 local terms energy: -88.253848 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -14.256 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -215.950307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.950307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.019133 (E_RNA) where: Base-Base interactions energy: -126.834 where: short stacking energy: -67.630 Base-Backbone interact. energy: 0.166 local terms energy: -89.351592 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -17.527 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: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -208.667295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.667295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.916755 (E_RNA) where: Base-Base interactions energy: -123.303 where: short stacking energy: -75.517 Base-Backbone interact. energy: 0.271 local terms energy: -85.885450 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -18.420 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: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -216.077740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.077740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.104581 (E_RNA) where: Base-Base interactions energy: -129.965 where: short stacking energy: -62.184 Base-Backbone interact. energy: -0.052 local terms energy: -86.087176 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -20.060 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: 448 Temperature: 1.300000 Total energy: -179.643027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.643027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.690266 (E_RNA) where: Base-Base interactions energy: -109.362 where: short stacking energy: -54.632 Base-Backbone interact. energy: -0.145 local terms energy: -70.182945 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -7.121 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: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -175.059631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.059631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.805560 (E_RNA) where: Base-Base interactions energy: -114.093 where: short stacking energy: -56.150 Base-Backbone interact. energy: 3.108 local terms energy: -66.819698 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -4.466 tors. eta vs tors. theta energy: -13.715 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -282.413834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.413834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.457194 (E_RNA) where: Base-Base interactions energy: -173.064 where: short stacking energy: -103.786 Base-Backbone interact. energy: -1.126 local terms energy: -108.267498 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -249.001059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.001059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.022671 (E_RNA) where: Base-Base interactions energy: -150.887 where: short stacking energy: -86.973 Base-Backbone interact. energy: -0.310 local terms energy: -97.826480 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -24.060 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: 449 Temperature: 1.000000 Total energy: -235.063891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.063891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.108604 (E_RNA) where: Base-Base interactions energy: -150.418 where: short stacking energy: -75.357 Base-Backbone interact. energy: 1.352 local terms energy: -86.042166 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -19.535 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: 449 Temperature: 1.050000 Total energy: -233.213225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.213225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.284621 (E_RNA) where: Base-Base interactions energy: -140.124 where: short stacking energy: -70.006 Base-Backbone interact. energy: -0.130 local terms energy: -93.030396 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -19.386 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: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -221.107965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.107965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.107965 (E_RNA) where: Base-Base interactions energy: -130.046 where: short stacking energy: -70.977 Base-Backbone interact. energy: -0.029 local terms energy: -91.033591 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -17.375 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: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -220.932974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.932974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.073112 (E_RNA) where: Base-Base interactions energy: -129.366 where: short stacking energy: -72.137 Base-Backbone interact. energy: -0.043 local terms energy: -91.664131 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -17.876 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -202.928279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.928279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.006559 (E_RNA) where: Base-Base interactions energy: -122.170 where: short stacking energy: -64.109 Base-Backbone interact. energy: 0.112 local terms energy: -80.948978 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -15.655 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -178.556452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.556452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.704719 (E_RNA) where: Base-Base interactions energy: -115.939 where: short stacking energy: -58.571 Base-Backbone interact. energy: -0.136 local terms energy: -62.629416 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -4.480 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -183.050604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.050604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.674860 (E_RNA) where: Base-Base interactions energy: -107.176 where: short stacking energy: -53.022 Base-Backbone interact. energy: -0.556 local terms energy: -75.942915 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -173.041734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.041734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.212163 (E_RNA) where: Base-Base interactions energy: -101.564 where: short stacking energy: -47.702 Base-Backbone interact. energy: -0.205 local terms energy: -71.443304 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -11.956 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: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -281.459615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.459615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.473854 (E_RNA) where: Base-Base interactions energy: -172.920 where: short stacking energy: -103.186 Base-Backbone interact. energy: -0.347 local terms energy: -108.207498 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -31.043 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: 450 Temperature: 0.950000 Total energy: -245.604143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.604143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.719655 (E_RNA) where: Base-Base interactions energy: -147.236 where: short stacking energy: -83.288 Base-Backbone interact. energy: -0.067 local terms energy: -98.417424 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -240.253956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.253956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.408387 (E_RNA) where: Base-Base interactions energy: -149.485 where: short stacking energy: -86.466 Base-Backbone interact. energy: -0.080 local terms energy: -90.843349 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -20.498 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -236.447830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.447830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.510248 (E_RNA) where: Base-Base interactions energy: -138.742 where: short stacking energy: -80.634 Base-Backbone interact. energy: -0.165 local terms energy: -97.602902 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -25.463 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: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -211.354735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.354735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.490030 (E_RNA) where: Base-Base interactions energy: -124.044 where: short stacking energy: -60.047 Base-Backbone interact. energy: -0.135 local terms energy: -87.311568 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -233.117318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.117318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.291997 (E_RNA) where: Base-Base interactions energy: -143.760 where: short stacking energy: -75.432 Base-Backbone interact. energy: -0.399 local terms energy: -89.133702 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -206.292571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.292571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.417853 (E_RNA) where: Base-Base interactions energy: -123.235 where: short stacking energy: -64.649 Base-Backbone interact. energy: -1.213 local terms energy: -81.970208 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -23.722 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: 450 Temperature: 1.250000 Total energy: -193.721694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.721694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.721694 (E_RNA) where: Base-Base interactions energy: -115.533 where: short stacking energy: -58.636 Base-Backbone interact. energy: 1.095 local terms energy: -79.283280 where: bonds (distance) C4'-P energy: -8.033 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -188.842672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.842672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.949777 (E_RNA) where: Base-Base interactions energy: -128.027 where: short stacking energy: -51.697 Base-Backbone interact. energy: -0.309 local terms energy: -60.614000 where: bonds (distance) C4'-P energy: -7.034 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -10.538 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: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -158.143959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.143959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.412607 (E_RNA) where: Base-Base interactions energy: -93.629 where: short stacking energy: -42.357 Base-Backbone interact. energy: -0.278 local terms energy: -64.505064 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -278.241381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.241381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.241381 (E_RNA) where: Base-Base interactions energy: -171.411 where: short stacking energy: -107.145 Base-Backbone interact. energy: -1.044 local terms energy: -105.786575 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -30.750 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: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -260.554816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.554816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.613231 (E_RNA) where: Base-Base interactions energy: -155.492 where: short stacking energy: -94.946 Base-Backbone interact. energy: -0.030 local terms energy: -105.091716 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -241.323551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.323551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.391051 (E_RNA) where: Base-Base interactions energy: -143.395 where: short stacking energy: -84.186 Base-Backbone interact. energy: -0.370 local terms energy: -97.626537 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -229.262375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.262375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.262375 (E_RNA) where: Base-Base interactions energy: -148.339 where: short stacking energy: -75.879 Base-Backbone interact. energy: -0.202 local terms energy: -80.721044 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -15.696 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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -226.667900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.667900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.754069 (E_RNA) where: Base-Base interactions energy: -139.605 where: short stacking energy: -73.124 Base-Backbone interact. energy: -0.296 local terms energy: -86.853494 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -20.394 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: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -192.645703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.645703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.747994 (E_RNA) where: Base-Base interactions energy: -125.230 where: short stacking energy: -63.834 Base-Backbone interact. energy: -0.335 local terms energy: -67.182457 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -214.405030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.405030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.426370 (E_RNA) where: Base-Base interactions energy: -129.354 where: short stacking energy: -63.415 Base-Backbone interact. energy: -0.277 local terms energy: -84.796100 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -203.492540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.492540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.509586 (E_RNA) where: Base-Base interactions energy: -126.099 where: short stacking energy: -72.212 Base-Backbone interact. energy: -0.016 local terms energy: -77.394573 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -14.550 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: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -189.621935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.621935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.812665 (E_RNA) where: Base-Base interactions energy: -103.656 where: short stacking energy: -51.434 Base-Backbone interact. energy: -0.215 local terms energy: -85.942365 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -182.678009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.678009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.066744 (E_RNA) where: Base-Base interactions energy: -107.488 where: short stacking energy: -51.490 Base-Backbone interact. energy: -0.194 local terms energy: -75.384990 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -9.056 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -282.757817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.757817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.759494 (E_RNA) where: Base-Base interactions energy: -163.878 where: short stacking energy: -100.092 Base-Backbone interact. energy: -0.007 local terms energy: -118.874618 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -238.212924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.212924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.353692 (E_RNA) where: Base-Base interactions energy: -141.976 where: short stacking energy: -80.095 Base-Backbone interact. energy: -0.045 local terms energy: -96.332170 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -237.505254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.505254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.510160 (E_RNA) where: Base-Base interactions energy: -149.272 where: short stacking energy: -85.854 Base-Backbone interact. energy: -0.577 local terms energy: -87.661204 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -19.062 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: 452 Temperature: 1.050000 Total energy: -217.622822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.622822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.635687 (E_RNA) where: Base-Base interactions energy: -126.981 where: short stacking energy: -66.299 Base-Backbone interact. energy: -0.686 local terms energy: -89.969499 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -18.422 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: 452 Temperature: 1.100000 Total energy: -226.365134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.365134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.404233 (E_RNA) where: Base-Base interactions energy: -139.561 where: short stacking energy: -73.877 Base-Backbone interact. energy: -1.071 local terms energy: -85.771888 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -20.129 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: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -200.388892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.388892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.571430 (E_RNA) where: Base-Base interactions energy: -117.796 where: short stacking energy: -58.838 Base-Backbone interact. energy: -1.077 local terms energy: -81.698055 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -14.861 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -215.533842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.533842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.725377 (E_RNA) where: Base-Base interactions energy: -128.825 where: short stacking energy: -66.507 Base-Backbone interact. energy: -0.333 local terms energy: -86.567326 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -185.443798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.443798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.563562 (E_RNA) where: Base-Base interactions energy: -118.984 where: short stacking energy: -57.963 Base-Backbone interact. energy: -0.460 local terms energy: -66.119763 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -9.715 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -191.800169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.800169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.121898 (E_RNA) where: Base-Base interactions energy: -107.592 where: short stacking energy: -54.398 Base-Backbone interact. energy: -0.014 local terms energy: -84.515770 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -17.794 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: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -161.982228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.982228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.268730 (E_RNA) where: Base-Base interactions energy: -95.445 where: short stacking energy: -43.513 Base-Backbone interact. energy: -0.243 local terms energy: -66.580689 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -2.098 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: 453 Temperature: 0.900000 Total energy: -269.346973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.346973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.346973 (E_RNA) where: Base-Base interactions energy: -164.506 where: short stacking energy: -90.653 Base-Backbone interact. energy: -0.046 local terms energy: -104.794690 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -27.394 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: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -248.331376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.331376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.333536 (E_RNA) where: Base-Base interactions energy: -151.581 where: short stacking energy: -89.092 Base-Backbone interact. energy: -0.024 local terms energy: -96.728558 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -23.476 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: 453 Temperature: 1.000000 Total energy: -250.643910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.643910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.696565 (E_RNA) where: Base-Base interactions energy: -154.595 where: short stacking energy: -81.922 Base-Backbone interact. energy: -0.026 local terms energy: -96.075744 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -19.071 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: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -218.362003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.362003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.375683 (E_RNA) where: Base-Base interactions energy: -128.710 where: short stacking energy: -70.569 Base-Backbone interact. energy: -0.348 local terms energy: -89.318024 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -214.896015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.896015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.931680 (E_RNA) where: Base-Base interactions energy: -122.987 where: short stacking energy: -59.505 Base-Backbone interact. energy: -0.053 local terms energy: -91.891369 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -12.156 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: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -213.882151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.882151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.053514 (E_RNA) where: Base-Base interactions energy: -136.136 where: short stacking energy: -75.354 Base-Backbone interact. energy: -0.301 local terms energy: -77.616514 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -16.712 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: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -209.255120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.255120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.047016 (E_RNA) where: Base-Base interactions energy: -124.463 where: short stacking energy: -67.804 Base-Backbone interact. energy: -0.609 local terms energy: -85.974974 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -16.636 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -189.473425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.473425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.752418 (E_RNA) where: Base-Base interactions energy: -111.973 where: short stacking energy: -55.051 Base-Backbone interact. energy: -0.266 local terms energy: -77.513322 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -12.565 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -172.225381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.225381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.311529 (E_RNA) where: Base-Base interactions energy: -100.072 where: short stacking energy: -45.577 Base-Backbone interact. energy: 0.093 local terms energy: -72.332474 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -5.609 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: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -157.501638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.501638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.727912 (E_RNA) where: Base-Base interactions energy: -78.995 where: short stacking energy: -39.928 Base-Backbone interact. energy: 0.035 local terms energy: -78.767002 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -14.548 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: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -273.293525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.293525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.295822 (E_RNA) where: Base-Base interactions energy: -165.223 where: short stacking energy: -96.437 Base-Backbone interact. energy: -0.086 local terms energy: -107.987033 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -260.221367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.221367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.340599 (E_RNA) where: Base-Base interactions energy: -158.554 where: short stacking energy: -88.327 Base-Backbone interact. energy: -0.696 local terms energy: -101.090579 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -25.072 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: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -263.205534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.205534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.297024 (E_RNA) where: Base-Base interactions energy: -156.557 where: short stacking energy: -99.181 Base-Backbone interact. energy: -0.011 local terms energy: -106.729793 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -235.885139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.885139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.939230 (E_RNA) where: Base-Base interactions energy: -136.105 where: short stacking energy: -77.950 Base-Backbone interact. energy: -0.368 local terms energy: -99.465817 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -227.994435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.994435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.218741 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -72.718 Base-Backbone interact. energy: -0.313 local terms energy: -98.403828 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -203.061595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.061595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.118280 (E_RNA) where: Base-Base interactions energy: -123.789 where: short stacking energy: -56.658 Base-Backbone interact. energy: -0.535 local terms energy: -78.794589 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -7.418 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: 454 Temperature: 1.200000 Total energy: -211.608577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.608577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.472720 (E_RNA) where: Base-Base interactions energy: -128.469 where: short stacking energy: -73.515 Base-Backbone interact. energy: -0.404 local terms energy: -84.599992 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -14.459 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -192.276907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.276907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.633926 (E_RNA) where: Base-Base interactions energy: -115.261 where: short stacking energy: -56.832 Base-Backbone interact. energy: -0.952 local terms energy: -79.420998 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -194.763807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.763807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.086757 (E_RNA) where: Base-Base interactions energy: -116.328 where: short stacking energy: -62.381 Base-Backbone interact. energy: -0.460 local terms energy: -78.298731 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -9.703 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: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -111.713095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.713095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.565619 (E_RNA) where: Base-Base interactions energy: -55.178 where: short stacking energy: -24.629 Base-Backbone interact. energy: -0.354 local terms energy: -62.033997 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: 2.952 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -279.218097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.218097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.232974 (E_RNA) where: Base-Base interactions energy: -175.788 where: short stacking energy: -99.456 Base-Backbone interact. energy: -0.001 local terms energy: -103.443581 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -267.381372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.381372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.381372 (E_RNA) where: Base-Base interactions energy: -166.171 where: short stacking energy: -102.304 Base-Backbone interact. energy: 0.302 local terms energy: -101.512745 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -24.134 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: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -250.942509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.942509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.266660 (E_RNA) where: Base-Base interactions energy: -159.366 where: short stacking energy: -88.806 Base-Backbone interact. energy: -0.037 local terms energy: -91.862718 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -222.402678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.402678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.509215 (E_RNA) where: Base-Base interactions energy: -132.732 where: short stacking energy: -73.649 Base-Backbone interact. energy: -0.174 local terms energy: -89.603275 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -14.790 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -224.888943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.888943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.891522 (E_RNA) where: Base-Base interactions energy: -137.323 where: short stacking energy: -68.521 Base-Backbone interact. energy: -1.095 local terms energy: -86.473668 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -17.160 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: 455 Temperature: 1.150000 Total energy: -205.583461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.583461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.909082 (E_RNA) where: Base-Base interactions energy: -129.253 where: short stacking energy: -75.261 Base-Backbone interact. energy: -0.022 local terms energy: -78.634424 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -205.056127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.056127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.306039 (E_RNA) where: Base-Base interactions energy: -124.490 where: short stacking energy: -58.180 Base-Backbone interact. energy: -0.065 local terms energy: -80.750790 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -11.178 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: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -205.560535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.560535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.659480 (E_RNA) where: Base-Base interactions energy: -126.556 where: short stacking energy: -60.439 Base-Backbone interact. energy: 1.300 local terms energy: -80.402804 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -17.531 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: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -170.005028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.005028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.705395 (E_RNA) where: Base-Base interactions energy: -103.308 where: short stacking energy: -62.535 Base-Backbone interact. energy: -0.062 local terms energy: -69.335062 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -11.801 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -119.965634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.965634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.090096 (E_RNA) where: Base-Base interactions energy: -53.164 where: short stacking energy: -20.080 Base-Backbone interact. energy: -0.296 local terms energy: -67.629952 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: 7.194 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -287.141606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.141606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.151215 (E_RNA) where: Base-Base interactions energy: -171.002 where: short stacking energy: -98.621 Base-Backbone interact. energy: 1.690 local terms energy: -117.838255 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -31.285 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: 456 Temperature: 0.950000 Total energy: -258.964444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.964444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.022491 (E_RNA) where: Base-Base interactions energy: -161.973 where: short stacking energy: -86.282 Base-Backbone interact. energy: -0.267 local terms energy: -96.783291 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -249.509280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.509280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.541631 (E_RNA) where: Base-Base interactions energy: -152.251 where: short stacking energy: -81.269 Base-Backbone interact. energy: -0.293 local terms energy: -96.997161 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -228.336877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.336877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.720257 (E_RNA) where: Base-Base interactions energy: -154.223 where: short stacking energy: -54.392 Base-Backbone interact. energy: -0.885 local terms energy: -73.612172 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -10.235 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -233.780827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.780827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.780827 (E_RNA) where: Base-Base interactions energy: -145.068 where: short stacking energy: -76.161 Base-Backbone interact. energy: -0.158 local terms energy: -88.555335 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -20.264 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: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -200.025957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.025957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.611938 (E_RNA) where: Base-Base interactions energy: -115.232 where: short stacking energy: -69.471 Base-Backbone interact. energy: -0.307 local terms energy: -87.073633 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -196.618434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.618434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.638937 (E_RNA) where: Base-Base interactions energy: -127.723 where: short stacking energy: -66.879 Base-Backbone interact. energy: 0.623 local terms energy: -69.538337 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -7.732 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: 456 Temperature: 1.250000 Total energy: -203.359496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.359496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.487047 (E_RNA) where: Base-Base interactions energy: -114.001 where: short stacking energy: -53.635 Base-Backbone interact. energy: -0.337 local terms energy: -89.148674 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -135.975067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.975067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.329946 (E_RNA) where: Base-Base interactions energy: -79.960 where: short stacking energy: -38.516 Base-Backbone interact. energy: -0.443 local terms energy: -61.927179 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -0.427 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -170.100527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.100527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.700294 (E_RNA) where: Base-Base interactions energy: -100.538 where: short stacking energy: -42.519 Base-Backbone interact. energy: -0.235 local terms energy: -70.927597 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -286.139554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.139554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.139764 (E_RNA) where: Base-Base interactions energy: -177.583 where: short stacking energy: -98.695 Base-Backbone interact. energy: -0.008 local terms energy: -108.549093 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -29.286 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: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -251.893260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.893260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.219998 (E_RNA) where: Base-Base interactions energy: -157.602 where: short stacking energy: -92.442 Base-Backbone interact. energy: -0.492 local terms energy: -94.126428 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -264.262969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.262969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.305356 (E_RNA) where: Base-Base interactions energy: -164.272 where: short stacking energy: -92.063 Base-Backbone interact. energy: -0.128 local terms energy: -99.905207 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -241.316179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.316179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.316179 (E_RNA) where: Base-Base interactions energy: -142.987 where: short stacking energy: -81.204 Base-Backbone interact. energy: -0.014 local terms energy: -98.314568 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -22.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -242.916193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.916193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.159217 (E_RNA) where: Base-Base interactions energy: -144.804 where: short stacking energy: -78.526 Base-Backbone interact. energy: -0.075 local terms energy: -98.280922 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -218.113697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.113697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.175664 (E_RNA) where: Base-Base interactions energy: -122.396 where: short stacking energy: -68.782 Base-Backbone interact. energy: -1.301 local terms energy: -94.479330 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -18.888 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: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -185.776228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.776228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.776228 (E_RNA) where: Base-Base interactions energy: -103.348 where: short stacking energy: -49.632 Base-Backbone interact. energy: -0.133 local terms energy: -82.295068 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -153.601311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.601311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.764675 (E_RNA) where: Base-Base interactions energy: -91.325 where: short stacking energy: -45.524 Base-Backbone interact. energy: -0.966 local terms energy: -61.473919 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -0.845 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -179.592073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.592073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.855287 (E_RNA) where: Base-Base interactions energy: -105.797 where: short stacking energy: -47.255 Base-Backbone interact. energy: -1.865 local terms energy: -72.193590 where: bonds (distance) C4'-P energy: -10.368 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -167.289999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.289999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.470917 (E_RNA) where: Base-Base interactions energy: -101.050 where: short stacking energy: -49.793 Base-Backbone interact. energy: -0.347 local terms energy: -68.073631 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -5.113 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 2.181 (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: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -271.253317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.253317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.267672 (E_RNA) where: Base-Base interactions energy: -161.322 where: short stacking energy: -96.740 Base-Backbone interact. energy: -0.052 local terms energy: -109.894359 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -27.133 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: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -279.570217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.570217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.570217 (E_RNA) where: Base-Base interactions energy: -167.056 where: short stacking energy: -97.932 Base-Backbone interact. energy: -0.039 local terms energy: -112.475470 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -28.743 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: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -273.491647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.491647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.530672 (E_RNA) where: Base-Base interactions energy: -168.642 where: short stacking energy: -92.234 Base-Backbone interact. energy: -0.215 local terms energy: -104.673742 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -228.200105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.200105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.382695 (E_RNA) where: Base-Base interactions energy: -139.622 where: short stacking energy: -76.675 Base-Backbone interact. energy: -0.140 local terms energy: -88.621508 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -225.397202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.397202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.022013 (E_RNA) where: Base-Base interactions energy: -135.778 where: short stacking energy: -67.068 Base-Backbone interact. energy: -0.106 local terms energy: -90.137860 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -13.173 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -227.386782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.386782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.404911 (E_RNA) where: Base-Base interactions energy: -136.579 where: short stacking energy: -76.980 Base-Backbone interact. energy: -0.054 local terms energy: -90.771776 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -22.983 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: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -188.639160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.639160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.039128 (E_RNA) where: Base-Base interactions energy: -108.165 where: short stacking energy: -58.162 Base-Backbone interact. energy: -0.283 local terms energy: -80.591554 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -11.752 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -191.996121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.996121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.068331 (E_RNA) where: Base-Base interactions energy: -112.230 where: short stacking energy: -60.677 Base-Backbone interact. energy: -0.513 local terms energy: -79.326026 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -178.757113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.757113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.895872 (E_RNA) where: Base-Base interactions energy: -116.299 where: short stacking energy: -49.579 Base-Backbone interact. energy: -0.035 local terms energy: -67.562126 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -172.718398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.718398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.447822 (E_RNA) where: Base-Base interactions energy: -106.013 where: short stacking energy: -46.592 Base-Backbone interact. energy: -0.316 local terms energy: -70.119161 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -277.579265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.579265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.678300 (E_RNA) where: Base-Base interactions energy: -163.307 where: short stacking energy: -94.368 Base-Backbone interact. energy: -0.195 local terms energy: -114.176998 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -267.583307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.583307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.686864 (E_RNA) where: Base-Base interactions energy: -162.739 where: short stacking energy: -86.895 Base-Backbone interact. energy: -0.008 local terms energy: -104.940236 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -263.722061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.722061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.810070 (E_RNA) where: Base-Base interactions energy: -164.396 where: short stacking energy: -98.550 Base-Backbone interact. energy: -0.235 local terms energy: -99.179802 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -30.562 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: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -231.340969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.340969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.433927 (E_RNA) where: Base-Base interactions energy: -133.374 where: short stacking energy: -75.055 Base-Backbone interact. energy: -0.106 local terms energy: -97.953751 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -18.712 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: 459 Temperature: 1.100000 Total energy: -236.950728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.950728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.048687 (E_RNA) where: Base-Base interactions energy: -153.511 where: short stacking energy: -88.455 Base-Backbone interact. energy: -0.473 local terms energy: -83.065016 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -17.754 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: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -228.425936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.425936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.538884 (E_RNA) where: Base-Base interactions energy: -141.600 where: short stacking energy: -77.948 Base-Backbone interact. energy: -0.015 local terms energy: -86.924014 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -19.069 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: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -209.292260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.292260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.380639 (E_RNA) where: Base-Base interactions energy: -131.513 where: short stacking energy: -65.922 Base-Backbone interact. energy: 1.548 local terms energy: -79.415574 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -187.479020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.479020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.471376 (E_RNA) where: Base-Base interactions energy: -112.120 where: short stacking energy: -58.293 Base-Backbone interact. energy: 2.842 local terms energy: -81.193149 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -9.501 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -202.930875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.930875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.252228 (E_RNA) where: Base-Base interactions energy: -118.805 where: short stacking energy: -64.495 Base-Backbone interact. energy: -0.586 local terms energy: -83.861826 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -10.838 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -175.776529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.776529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.022667 (E_RNA) where: Base-Base interactions energy: -112.271 where: short stacking energy: -59.652 Base-Backbone interact. energy: -0.341 local terms energy: -68.410399 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -277.811013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.811013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.836592 (E_RNA) where: Base-Base interactions energy: -168.638 where: short stacking energy: -91.161 Base-Backbone interact. energy: -0.010 local terms energy: -109.189135 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -26.608 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: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -257.297063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.297063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.494029 (E_RNA) where: Base-Base interactions energy: -150.986 where: short stacking energy: -90.710 Base-Backbone interact. energy: -0.091 local terms energy: -106.416563 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -252.789064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.789064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.811402 (E_RNA) where: Base-Base interactions energy: -153.093 where: short stacking energy: -92.528 Base-Backbone interact. energy: -0.002 local terms energy: -99.716955 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -27.857 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: 460 Temperature: 1.050000 Total energy: -237.537501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.537501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.512871 (E_RNA) where: Base-Base interactions energy: -149.820 where: short stacking energy: -73.880 Base-Backbone interact. energy: -0.367 local terms energy: -91.325788 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -225.766050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.766050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.780536 (E_RNA) where: Base-Base interactions energy: -132.952 where: short stacking energy: -74.403 Base-Backbone interact. energy: -1.020 local terms energy: -91.808362 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -242.633291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.633291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.795639 (E_RNA) where: Base-Base interactions energy: -147.634 where: short stacking energy: -90.470 Base-Backbone interact. energy: 0.412 local terms energy: -95.573878 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -199.255089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.255089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.323164 (E_RNA) where: Base-Base interactions energy: -124.654 where: short stacking energy: -62.478 Base-Backbone interact. energy: -0.412 local terms energy: -77.257795 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -202.645990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.645990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.666279 (E_RNA) where: Base-Base interactions energy: -111.909 where: short stacking energy: -63.341 Base-Backbone interact. energy: -0.040 local terms energy: -90.717324 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -18.907 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: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -186.357168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.357168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.746878 (E_RNA) where: Base-Base interactions energy: -123.933 where: short stacking energy: -56.040 Base-Backbone interact. energy: 0.342 local terms energy: -63.155875 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -179.696686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.696686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.248557 (E_RNA) where: Base-Base interactions energy: -118.390 where: short stacking energy: -50.689 Base-Backbone interact. energy: -0.200 local terms energy: -64.658305 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -3.301 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -274.848996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.848996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.884907 (E_RNA) where: Base-Base interactions energy: -167.763 where: short stacking energy: -95.495 Base-Backbone interact. energy: -0.770 local terms energy: -106.351605 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -28.636 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: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -259.634338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.634338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.851183 (E_RNA) where: Base-Base interactions energy: -165.887 where: short stacking energy: -89.475 Base-Backbone interact. energy: -0.070 local terms energy: -93.894696 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -238.773355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.773355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.977432 (E_RNA) where: Base-Base interactions energy: -146.255 where: short stacking energy: -75.685 Base-Backbone interact. energy: -0.460 local terms energy: -92.262361 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -240.625516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.625516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.276610 (E_RNA) where: Base-Base interactions energy: -150.781 where: short stacking energy: -90.363 Base-Backbone interact. energy: 2.026 local terms energy: -94.522139 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -245.175528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.175528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.285149 (E_RNA) where: Base-Base interactions energy: -155.037 where: short stacking energy: -89.153 Base-Backbone interact. energy: -0.011 local terms energy: -90.236523 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -221.980014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.980014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.188932 (E_RNA) where: Base-Base interactions energy: -131.921 where: short stacking energy: -63.406 Base-Backbone interact. energy: -0.165 local terms energy: -90.103361 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -194.204775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.204775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.853331 (E_RNA) where: Base-Base interactions energy: -115.354 where: short stacking energy: -63.318 Base-Backbone interact. energy: -0.114 local terms energy: -82.384752 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -183.289467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.289467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.459669 (E_RNA) where: Base-Base interactions energy: -106.715 where: short stacking energy: -52.803 Base-Backbone interact. energy: -0.195 local terms energy: -76.549305 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -192.600046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.600046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.621809 (E_RNA) where: Base-Base interactions energy: -110.231 where: short stacking energy: -50.937 Base-Backbone interact. energy: 0.858 local terms energy: -83.248614 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -11.188 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: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -180.546775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.546775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.587248 (E_RNA) where: Base-Base interactions energy: -107.165 where: short stacking energy: -59.584 Base-Backbone interact. energy: 0.595 local terms energy: -74.017549 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -8.168 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: 462 Temperature: 0.900000 Total energy: -264.840605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.840605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.887020 (E_RNA) where: Base-Base interactions energy: -158.874 where: short stacking energy: -95.601 Base-Backbone interact. energy: -0.113 local terms energy: -105.899371 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -26.767 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: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -261.347167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.347167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.753783 (E_RNA) where: Base-Base interactions energy: -155.568 where: short stacking energy: -87.926 Base-Backbone interact. energy: -0.294 local terms energy: -105.891376 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -250.733609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.733609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.273993 (E_RNA) where: Base-Base interactions energy: -148.818 where: short stacking energy: -87.454 Base-Backbone interact. energy: -0.135 local terms energy: -104.321422 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -244.798012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.798012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.835113 (E_RNA) where: Base-Base interactions energy: -147.353 where: short stacking energy: -75.992 Base-Backbone interact. energy: -0.557 local terms energy: -96.925545 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -22.119 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: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -234.150939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.150939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.150939 (E_RNA) where: Base-Base interactions energy: -144.382 where: short stacking energy: -82.744 Base-Backbone interact. energy: -0.136 local terms energy: -89.633809 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 0.000 (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: 462 Temperature: 1.150000 Total energy: -228.912928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.912928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.062994 (E_RNA) where: Base-Base interactions energy: -139.164 where: short stacking energy: -80.899 Base-Backbone interact. energy: -0.321 local terms energy: -89.577981 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -220.214983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.214983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.259996 (E_RNA) where: Base-Base interactions energy: -133.704 where: short stacking energy: -70.823 Base-Backbone interact. energy: -0.279 local terms energy: -86.277421 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -17.913 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: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -186.144364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.144364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.403691 (E_RNA) where: Base-Base interactions energy: -108.038 where: short stacking energy: -57.174 Base-Backbone interact. energy: -0.017 local terms energy: -81.348287 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -190.321920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.321920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.515337 (E_RNA) where: Base-Base interactions energy: -118.977 where: short stacking energy: -65.106 Base-Backbone interact. energy: 5.835 local terms energy: -77.374016 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -180.977090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.977090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.059648 (E_RNA) where: Base-Base interactions energy: -109.834 where: short stacking energy: -55.363 Base-Backbone interact. energy: -0.170 local terms energy: -71.055364 where: bonds (distance) C4'-P energy: -5.837 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -11.401 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -283.725506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.725506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.725506 (E_RNA) where: Base-Base interactions energy: -179.923 where: short stacking energy: -96.101 Base-Backbone interact. energy: -0.085 local terms energy: -103.716950 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -27.360 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: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -260.179816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.179816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.200991 (E_RNA) where: Base-Base interactions energy: -156.591 where: short stacking energy: -93.792 Base-Backbone interact. energy: -0.004 local terms energy: -103.606097 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -248.455324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.455324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.578018 (E_RNA) where: Base-Base interactions energy: -149.018 where: short stacking energy: -78.950 Base-Backbone interact. energy: 1.554 local terms energy: -104.114676 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 3.123 (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: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -225.178899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.178899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.274745 (E_RNA) where: Base-Base interactions energy: -135.549 where: short stacking energy: -72.052 Base-Backbone interact. energy: -0.119 local terms energy: -89.605873 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -227.868443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.868443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.228466 (E_RNA) where: Base-Base interactions energy: -135.253 where: short stacking energy: -80.865 Base-Backbone interact. energy: -0.183 local terms energy: -94.792748 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -230.628147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.628147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.628147 (E_RNA) where: Base-Base interactions energy: -137.447 where: short stacking energy: -64.806 Base-Backbone interact. energy: -0.268 local terms energy: -92.913138 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 0.000 (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: 463 Temperature: 1.200000 Total energy: -194.842924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.842924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.104774 (E_RNA) where: Base-Base interactions energy: -120.914 where: short stacking energy: -57.866 Base-Backbone interact. energy: -0.435 local terms energy: -73.756007 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -12.012 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: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -173.667592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.667592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.699835 (E_RNA) where: Base-Base interactions energy: -102.673 where: short stacking energy: -46.660 Base-Backbone interact. energy: -0.025 local terms energy: -71.001800 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -6.227 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: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -193.913196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.913196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.660694 (E_RNA) where: Base-Base interactions energy: -113.912 where: short stacking energy: -53.204 Base-Backbone interact. energy: -1.172 local terms energy: -79.576786 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -11.351 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -187.644252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.644252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.246280 (E_RNA) where: Base-Base interactions energy: -115.437 where: short stacking energy: -58.282 Base-Backbone interact. energy: -0.128 local terms energy: -74.680821 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -14.321 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -286.483544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.483544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.871904 (E_RNA) where: Base-Base interactions energy: -175.160 where: short stacking energy: -104.054 Base-Backbone interact. energy: -0.001 local terms energy: -111.710960 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -31.006 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: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -272.191582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.191582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.192518 (E_RNA) where: Base-Base interactions energy: -166.309 where: short stacking energy: -90.128 Base-Backbone interact. energy: -0.002 local terms energy: -105.881032 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -25.291 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: 464 Temperature: 1.000000 Total energy: -247.555261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.555261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.555261 (E_RNA) where: Base-Base interactions energy: -150.690 where: short stacking energy: -77.529 Base-Backbone interact. energy: -0.631 local terms energy: -96.234568 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -235.417830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.417830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.334083 (E_RNA) where: Base-Base interactions energy: -150.785 where: short stacking energy: -77.276 Base-Backbone interact. energy: -0.122 local terms energy: -87.427146 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -236.062424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.062424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.076790 (E_RNA) where: Base-Base interactions energy: -152.944 where: short stacking energy: -72.333 Base-Backbone interact. energy: -0.190 local terms energy: -82.942751 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -200.374290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.374290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.477219 (E_RNA) where: Base-Base interactions energy: -120.870 where: short stacking energy: -60.828 Base-Backbone interact. energy: -0.420 local terms energy: -81.187996 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -178.923414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.923414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.346726 (E_RNA) where: Base-Base interactions energy: -106.269 where: short stacking energy: -51.302 Base-Backbone interact. energy: -0.513 local terms energy: -72.565627 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -191.409716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.409716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.807377 (E_RNA) where: Base-Base interactions energy: -115.520 where: short stacking energy: -66.175 Base-Backbone interact. energy: -0.156 local terms energy: -76.131405 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -12.496 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -192.298170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.298170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.851246 (E_RNA) where: Base-Base interactions energy: -117.452 where: short stacking energy: -62.590 Base-Backbone interact. energy: 1.931 local terms energy: -79.329670 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -176.444025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.444025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.568561 (E_RNA) where: Base-Base interactions energy: -105.026 where: short stacking energy: -52.138 Base-Backbone interact. energy: -0.972 local terms energy: -70.570816 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -285.065652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.065652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.130568 (E_RNA) where: Base-Base interactions energy: -179.083 where: short stacking energy: -99.744 Base-Backbone interact. energy: -0.414 local terms energy: -105.633645 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -29.358 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: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -259.750498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.750498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.780417 (E_RNA) where: Base-Base interactions energy: -157.959 where: short stacking energy: -80.303 Base-Backbone interact. energy: -0.055 local terms energy: -101.767243 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -23.655 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: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -244.158695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.158695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.158695 (E_RNA) where: Base-Base interactions energy: -151.718 where: short stacking energy: -81.303 Base-Backbone interact. energy: -0.151 local terms energy: -92.289743 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -13.612 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: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -222.730775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.730775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.539436 (E_RNA) where: Base-Base interactions energy: -144.178 where: short stacking energy: -69.131 Base-Backbone interact. energy: -0.482 local terms energy: -80.879519 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -224.695366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.695366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.024533 (E_RNA) where: Base-Base interactions energy: -139.459 where: short stacking energy: -78.141 Base-Backbone interact. energy: -0.225 local terms energy: -85.340039 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -20.180 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: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -207.424789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.424789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.424789 (E_RNA) where: Base-Base interactions energy: -128.708 where: short stacking energy: -66.464 Base-Backbone interact. energy: -0.382 local terms energy: -78.334077 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -15.002 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: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -210.395372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.395372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.461164 (E_RNA) where: Base-Base interactions energy: -134.612 where: short stacking energy: -73.193 Base-Backbone interact. energy: -0.238 local terms energy: -78.611162 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -215.288005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.288005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.846063 (E_RNA) where: Base-Base interactions energy: -141.844 where: short stacking energy: -80.975 Base-Backbone interact. energy: -0.245 local terms energy: -76.756817 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 3.558 (S_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: -195.774623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.774623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.775046 (E_RNA) where: Base-Base interactions energy: -116.495 where: short stacking energy: -65.249 Base-Backbone interact. energy: -0.099 local terms energy: -79.181390 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -11.972 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -165.357340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.357340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.533609 (E_RNA) where: Base-Base interactions energy: -93.405 where: short stacking energy: -53.135 Base-Backbone interact. energy: -1.046 local terms energy: -76.083000 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 5.176 (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: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -265.915229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.915229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.948231 (E_RNA) where: Base-Base interactions energy: -159.925 where: short stacking energy: -80.396 Base-Backbone interact. energy: -0.016 local terms energy: -106.006979 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -271.193177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.193177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.277296 (E_RNA) where: Base-Base interactions energy: -161.950 where: short stacking energy: -87.324 Base-Backbone interact. energy: -0.085 local terms energy: -109.242519 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -249.182041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.182041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.210412 (E_RNA) where: Base-Base interactions energy: -152.776 where: short stacking energy: -84.962 Base-Backbone interact. energy: -0.487 local terms energy: -95.946757 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -23.085 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: 466 Temperature: 1.050000 Total energy: -220.280522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.280522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.084672 (E_RNA) where: Base-Base interactions energy: -134.517 where: short stacking energy: -74.109 Base-Backbone interact. energy: -0.403 local terms energy: -88.164761 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -15.089 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -216.785823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.785823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.785823 (E_RNA) where: Base-Base interactions energy: -134.819 where: short stacking energy: -72.095 Base-Backbone interact. energy: 0.945 local terms energy: -82.911725 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -15.250 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: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -228.682203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.682203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.706916 (E_RNA) where: Base-Base interactions energy: -129.572 where: short stacking energy: -67.538 Base-Backbone interact. energy: -0.016 local terms energy: -99.118724 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -18.658 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: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -217.514761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.514761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.782377 (E_RNA) where: Base-Base interactions energy: -131.618 where: short stacking energy: -71.734 Base-Backbone interact. energy: -0.185 local terms energy: -89.979805 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -188.250838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.250838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.857878 (E_RNA) where: Base-Base interactions energy: -113.313 where: short stacking energy: -56.709 Base-Backbone interact. energy: -1.563 local terms energy: -73.981406 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -12.216 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -186.082892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.082892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.183784 (E_RNA) where: Base-Base interactions energy: -106.667 where: short stacking energy: -59.238 Base-Backbone interact. energy: -0.219 local terms energy: -82.298372 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -11.148 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -178.894323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.894323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.273047 (E_RNA) where: Base-Base interactions energy: -99.354 where: short stacking energy: -50.413 Base-Backbone interact. energy: 0.102 local terms energy: -80.021242 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -13.795 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -293.936979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.936979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.948173 (E_RNA) where: Base-Base interactions energy: -180.701 where: short stacking energy: -104.455 Base-Backbone interact. energy: -0.002 local terms energy: -113.245064 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -31.562 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: 467 Temperature: 0.950000 Total energy: -253.696843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.696843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.021629 (E_RNA) where: Base-Base interactions energy: -154.928 where: short stacking energy: -92.768 Base-Backbone interact. energy: -0.207 local terms energy: -99.886850 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -266.553638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.553638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.553638 (E_RNA) where: Base-Base interactions energy: -170.171 where: short stacking energy: -96.288 Base-Backbone interact. energy: -0.400 local terms energy: -95.982987 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -20.371 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: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -237.938229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.938229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.038224 (E_RNA) where: Base-Base interactions energy: -142.945 where: short stacking energy: -80.953 Base-Backbone interact. energy: -0.193 local terms energy: -94.900314 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -20.862 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: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -231.024684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.024684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.324996 (E_RNA) where: Base-Base interactions energy: -140.779 where: short stacking energy: -78.165 Base-Backbone interact. energy: -0.072 local terms energy: -93.473541 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -230.582808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.582808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.582808 (E_RNA) where: Base-Base interactions energy: -136.971 where: short stacking energy: -75.924 Base-Backbone interact. energy: -0.177 local terms energy: -93.435174 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -13.108 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: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -198.830982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.830982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.229874 (E_RNA) where: Base-Base interactions energy: -125.638 where: short stacking energy: -61.495 Base-Backbone interact. energy: -0.654 local terms energy: -74.938008 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -199.843492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.843492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.269518 (E_RNA) where: Base-Base interactions energy: -117.071 where: short stacking energy: -63.689 Base-Backbone interact. energy: 0.267 local terms energy: -87.465446 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -12.622 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -183.557341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.557341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.635701 (E_RNA) where: Base-Base interactions energy: -112.257 where: short stacking energy: -53.012 Base-Backbone interact. energy: -0.665 local terms energy: -70.714347 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -13.525 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: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -188.623270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.623270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.623270 (E_RNA) where: Base-Base interactions energy: -111.861 where: short stacking energy: -51.146 Base-Backbone interact. energy: -0.242 local terms energy: -76.519311 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -14.967 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: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -265.501992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.501992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.985048 (E_RNA) where: Base-Base interactions energy: -166.490 where: short stacking energy: -90.088 Base-Backbone interact. energy: -0.023 local terms energy: -99.471743 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -267.590244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.590244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.118821 (E_RNA) where: Base-Base interactions energy: -165.522 where: short stacking energy: -101.797 Base-Backbone interact. energy: -0.844 local terms energy: -102.753213 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -262.042495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.042495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.086484 (E_RNA) where: Base-Base interactions energy: -164.358 where: short stacking energy: -91.761 Base-Backbone interact. energy: -0.058 local terms energy: -97.670623 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -242.284580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.284580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.347832 (E_RNA) where: Base-Base interactions energy: -148.785 where: short stacking energy: -80.677 Base-Backbone interact. energy: -0.397 local terms energy: -93.166677 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -20.699 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: 468 Temperature: 1.100000 Total energy: -232.351201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.351201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.437583 (E_RNA) where: Base-Base interactions energy: -136.759 where: short stacking energy: -69.357 Base-Backbone interact. energy: -0.229 local terms energy: -95.449921 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -20.520 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: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -224.539603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.539603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.754436 (E_RNA) where: Base-Base interactions energy: -139.746 where: short stacking energy: -66.687 Base-Backbone interact. energy: -0.144 local terms energy: -86.864720 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -11.294 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -220.171924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.171924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.289761 (E_RNA) where: Base-Base interactions energy: -149.251 where: short stacking energy: -66.838 Base-Backbone interact. energy: -0.057 local terms energy: -73.981366 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -12.126 Dist. restrs. and SS energy: 3.118 (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: 468 Temperature: 1.250000 Total energy: -180.312829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.312829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.450968 (E_RNA) where: Base-Base interactions energy: -108.276 where: short stacking energy: -51.828 Base-Backbone interact. energy: 0.510 local terms energy: -72.685164 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -10.575 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: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -184.837616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.837616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.865070 (E_RNA) where: Base-Base interactions energy: -114.011 where: short stacking energy: -51.510 Base-Backbone interact. energy: -0.315 local terms energy: -70.539786 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -8.506 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: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -186.314299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.314299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.314299 (E_RNA) where: Base-Base interactions energy: -106.740 where: short stacking energy: -66.886 Base-Backbone interact. energy: -0.055 local terms energy: -79.519415 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -10.633 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -19.342 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: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -268.679439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.679439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.680431 (E_RNA) where: Base-Base interactions energy: -154.464 where: short stacking energy: -86.005 Base-Backbone interact. energy: -0.003 local terms energy: -114.213666 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -26.931 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: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -279.581018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.581018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.581018 (E_RNA) where: Base-Base interactions energy: -173.082 where: short stacking energy: -99.994 Base-Backbone interact. energy: -1.338 local terms energy: -105.160478 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -250.796610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.796610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.798271 (E_RNA) where: Base-Base interactions energy: -147.326 where: short stacking energy: -84.062 Base-Backbone interact. energy: 1.611 local terms energy: -106.082693 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 1.002 (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: 469 Temperature: 1.050000 Total energy: -237.657400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.657400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.828322 (E_RNA) where: Base-Base interactions energy: -145.396 where: short stacking energy: -80.130 Base-Backbone interact. energy: -0.117 local terms energy: -92.315196 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -224.848118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.848118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.990046 (E_RNA) where: Base-Base interactions energy: -132.624 where: short stacking energy: -74.491 Base-Backbone interact. energy: -0.203 local terms energy: -92.163478 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -208.620875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.620875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.234611 (E_RNA) where: Base-Base interactions energy: -127.402 where: short stacking energy: -69.745 Base-Backbone interact. energy: -0.660 local terms energy: -83.172073 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -204.322697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.322697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.268420 (E_RNA) where: Base-Base interactions energy: -130.730 where: short stacking energy: -58.405 Base-Backbone interact. energy: -0.756 local terms energy: -75.783106 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -179.877707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.877707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.069363 (E_RNA) where: Base-Base interactions energy: -97.234 where: short stacking energy: -58.434 Base-Backbone interact. energy: 0.020 local terms energy: -82.855697 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -171.331868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.331868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.527687 (E_RNA) where: Base-Base interactions energy: -100.953 where: short stacking energy: -42.763 Base-Backbone interact. energy: -0.224 local terms energy: -70.351420 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -4.109 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: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -180.490022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.490022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.658377 (E_RNA) where: Base-Base interactions energy: -110.614 where: short stacking energy: -54.724 Base-Backbone interact. energy: -0.688 local terms energy: -72.356590 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -6.164 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -275.098650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.098650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.104324 (E_RNA) where: Base-Base interactions energy: -167.187 where: short stacking energy: -99.550 Base-Backbone interact. energy: -0.105 local terms energy: -107.812254 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -25.956 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: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -254.740778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.740778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.754470 (E_RNA) where: Base-Base interactions energy: -158.512 where: short stacking energy: -91.162 Base-Backbone interact. energy: -0.080 local terms energy: -96.162447 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -19.149 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: 470 Temperature: 1.000000 Total energy: -227.975815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.975815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.190852 (E_RNA) where: Base-Base interactions energy: -135.418 where: short stacking energy: -85.561 Base-Backbone interact. energy: 0.071 local terms energy: -94.843386 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -232.560851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.560851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.615117 (E_RNA) where: Base-Base interactions energy: -144.673 where: short stacking energy: -80.463 Base-Backbone interact. energy: -0.084 local terms energy: -87.858526 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -223.878504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.878504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.918280 (E_RNA) where: Base-Base interactions energy: -128.561 where: short stacking energy: -67.711 Base-Backbone interact. energy: -0.093 local terms energy: -95.264426 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -20.745 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: 470 Temperature: 1.150000 Total energy: -220.834065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.834065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.957052 (E_RNA) where: Base-Base interactions energy: -130.638 where: short stacking energy: -69.074 Base-Backbone interact. energy: -0.633 local terms energy: -92.685441 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 3.123 (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: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -196.306846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.306846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.518098 (E_RNA) where: Base-Base interactions energy: -125.597 where: short stacking energy: -60.028 Base-Backbone interact. energy: -0.207 local terms energy: -73.714699 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -194.815894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.815894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.823519 (E_RNA) where: Base-Base interactions energy: -122.918 where: short stacking energy: -66.373 Base-Backbone interact. energy: -0.062 local terms energy: -71.842744 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -206.847632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.847632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.437277 (E_RNA) where: Base-Base interactions energy: -131.836 where: short stacking energy: -66.314 Base-Backbone interact. energy: 1.312 local terms energy: -77.913486 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -11.768 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -166.359671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.359671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.268824 (E_RNA) where: Base-Base interactions energy: -105.221 where: short stacking energy: -47.662 Base-Backbone interact. energy: -0.537 local terms energy: -64.510810 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -1.692 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -278.745510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.745510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.822903 (E_RNA) where: Base-Base interactions energy: -174.887 where: short stacking energy: -94.858 Base-Backbone interact. energy: -1.259 local terms energy: -102.676296 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -264.798567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.798567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.013649 (E_RNA) where: Base-Base interactions energy: -164.293 where: short stacking energy: -104.881 Base-Backbone interact. energy: -0.079 local terms energy: -100.641695 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -26.819 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: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -239.924862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.924862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.783864 (E_RNA) where: Base-Base interactions energy: -139.583 where: short stacking energy: -88.359 Base-Backbone interact. energy: -0.019 local terms energy: -103.182075 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -231.763496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.763496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.158167 (E_RNA) where: Base-Base interactions energy: -135.419 where: short stacking energy: -77.091 Base-Backbone interact. energy: -0.035 local terms energy: -96.704431 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -208.594598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.594598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.775994 (E_RNA) where: Base-Base interactions energy: -130.104 where: short stacking energy: -59.552 Base-Backbone interact. energy: -0.803 local terms energy: -77.869359 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -10.842 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -217.507510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.507510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.556749 (E_RNA) where: Base-Base interactions energy: -125.220 where: short stacking energy: -73.098 Base-Backbone interact. energy: -0.075 local terms energy: -94.262005 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -195.979243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.979243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.840303 (E_RNA) where: Base-Base interactions energy: -123.691 where: short stacking energy: -66.392 Base-Backbone interact. energy: -0.188 local terms energy: -74.961556 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -12.522 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -193.503860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.503860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.948182 (E_RNA) where: Base-Base interactions energy: -123.822 where: short stacking energy: -63.870 Base-Backbone interact. energy: -0.395 local terms energy: -71.731345 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -10.321 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -188.173325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.173325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.228670 (E_RNA) where: Base-Base interactions energy: -116.218 where: short stacking energy: -57.932 Base-Backbone interact. energy: 0.797 local terms energy: -72.807519 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -6.298 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: 471 Temperature: 1.350000 Total energy: -188.579312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.579312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.702584 (E_RNA) where: Base-Base interactions energy: -110.290 where: short stacking energy: -57.427 Base-Backbone interact. energy: -0.339 local terms energy: -78.073306 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -11.692 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: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -289.725821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.725821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.725821 (E_RNA) where: Base-Base interactions energy: -177.719 where: short stacking energy: -108.974 Base-Backbone interact. energy: -0.290 local terms energy: -111.717090 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -33.520 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: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -266.060015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.060015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.099162 (E_RNA) where: Base-Base interactions energy: -163.666 where: short stacking energy: -97.139 Base-Backbone interact. energy: -1.952 local terms energy: -100.480901 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -248.914288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.914288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.920628 (E_RNA) where: Base-Base interactions energy: -145.214 where: short stacking energy: -87.799 Base-Backbone interact. energy: -0.059 local terms energy: -103.648182 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -237.705290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.705290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.712706 (E_RNA) where: Base-Base interactions energy: -140.494 where: short stacking energy: -75.637 Base-Backbone interact. energy: -0.903 local terms energy: -96.316197 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -21.351 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: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -222.557051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.557051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.490073 (E_RNA) where: Base-Base interactions energy: -120.049 where: short stacking energy: -73.346 Base-Backbone interact. energy: -0.144 local terms energy: -104.297152 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. 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: -236.572305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.572305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.746744 (E_RNA) where: Base-Base interactions energy: -150.513 where: short stacking energy: -83.299 Base-Backbone interact. energy: -0.053 local terms energy: -87.180559 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -207.795609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.795609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.976363 (E_RNA) where: Base-Base interactions energy: -122.511 where: short stacking energy: -70.167 Base-Backbone interact. energy: -0.241 local terms energy: -85.223539 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -209.428016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.428016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.537741 (E_RNA) where: Base-Base interactions energy: -134.090 where: short stacking energy: -67.908 Base-Backbone interact. energy: -0.108 local terms energy: -75.340436 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -171.113031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.113031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.026510 (E_RNA) where: Base-Base interactions energy: -118.650 where: short stacking energy: -48.123 Base-Backbone interact. energy: 0.262 local terms energy: -56.638710 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -0.291 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -168.690579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.690579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.719172 (E_RNA) where: Base-Base interactions energy: -99.212 where: short stacking energy: -52.070 Base-Backbone interact. energy: -0.260 local terms energy: -72.246944 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -10.313 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -260.180520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.180520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.180520 (E_RNA) where: Base-Base interactions energy: -162.167 where: short stacking energy: -86.770 Base-Backbone interact. energy: -0.186 local terms energy: -97.826927 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -22.912 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: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -286.983119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.983119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.104547 (E_RNA) where: Base-Base interactions energy: -175.827 where: short stacking energy: -101.213 Base-Backbone interact. energy: -0.205 local terms energy: -111.072827 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -30.509 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: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -260.666430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.666430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.812098 (E_RNA) where: Base-Base interactions energy: -163.447 where: short stacking energy: -91.219 Base-Backbone interact. energy: 0.603 local terms energy: -97.967563 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -23.716 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: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -220.068357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.068357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.966301 (E_RNA) where: Base-Base interactions energy: -134.688 where: short stacking energy: -68.531 Base-Backbone interact. energy: -0.379 local terms energy: -86.899720 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -244.438212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.438212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.659222 (E_RNA) where: Base-Base interactions energy: -145.932 where: short stacking energy: -87.405 Base-Backbone interact. energy: -0.105 local terms energy: -98.621874 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -214.997611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.997611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.559873 (E_RNA) where: Base-Base interactions energy: -125.864 where: short stacking energy: -72.678 Base-Backbone interact. energy: 0.043 local terms energy: -89.739623 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -15.492 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: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -229.261346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.261346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.500728 (E_RNA) where: Base-Base interactions energy: -132.236 where: short stacking energy: -73.499 Base-Backbone interact. energy: -0.007 local terms energy: -97.258177 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -20.322 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: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -180.440018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.440018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.139139 (E_RNA) where: Base-Base interactions energy: -105.312 where: short stacking energy: -51.642 Base-Backbone interact. energy: -0.896 local terms energy: -77.930864 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -7.432 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -189.127628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.127628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.143100 (E_RNA) where: Base-Base interactions energy: -115.261 where: short stacking energy: -62.642 Base-Backbone interact. energy: -0.120 local terms energy: -73.762360 where: bonds (distance) C4'-P energy: -10.199 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -12.574 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: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -160.281358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.281358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.161795 (E_RNA) where: Base-Base interactions energy: -96.428 where: short stacking energy: -52.938 Base-Backbone interact. energy: 1.629 local terms energy: -68.362185 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -2.354 tors. eta vs tors. theta energy: -11.127 Dist. restrs. and SS energy: 2.880 (S_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: 474 Temperature: 0.900000 Total energy: -279.023860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.023860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.183471 (E_RNA) where: Base-Base interactions energy: -171.759 where: short stacking energy: -88.119 Base-Backbone interact. energy: -0.591 local terms energy: -106.834004 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -274.421276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.421276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.423677 (E_RNA) where: Base-Base interactions energy: -164.995 where: short stacking energy: -98.264 Base-Backbone interact. energy: -0.964 local terms energy: -108.465295 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -241.079094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.079094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.392635 (E_RNA) where: Base-Base interactions energy: -151.115 where: short stacking energy: -86.399 Base-Backbone interact. energy: -0.360 local terms energy: -89.917573 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -18.856 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: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -261.154400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.154400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.252040 (E_RNA) where: Base-Base interactions energy: -162.783 where: short stacking energy: -91.590 Base-Backbone interact. energy: -0.043 local terms energy: -98.426807 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -227.694404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.694404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.700481 (E_RNA) where: Base-Base interactions energy: -140.152 where: short stacking energy: -74.553 Base-Backbone interact. energy: -0.629 local terms energy: -86.920235 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -16.730 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: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -206.042818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.042818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.042818 (E_RNA) where: Base-Base interactions energy: -130.691 where: short stacking energy: -68.066 Base-Backbone interact. energy: -0.129 local terms energy: -75.223025 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -15.395 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: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -206.199190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.199190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.496485 (E_RNA) where: Base-Base interactions energy: -121.503 where: short stacking energy: -64.749 Base-Backbone interact. energy: -0.209 local terms energy: -84.784581 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -190.153384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.153384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.869703 (E_RNA) where: Base-Base interactions energy: -124.693 where: short stacking energy: -64.431 Base-Backbone interact. energy: -0.175 local terms energy: -68.002043 where: bonds (distance) C4'-P energy: -7.220 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -198.508299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.508299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.812313 (E_RNA) where: Base-Base interactions energy: -124.109 where: short stacking energy: -61.587 Base-Backbone interact. energy: -0.362 local terms energy: -74.340681 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -179.169027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.169027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.958713 (E_RNA) where: Base-Base interactions energy: -107.111 where: short stacking energy: -55.022 Base-Backbone interact. energy: 1.443 local terms energy: -74.290245 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -4.028 tors. eta vs tors. theta energy: -11.404 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -287.366350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.366350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.549445 (E_RNA) where: Base-Base interactions energy: -176.462 where: short stacking energy: -91.991 Base-Backbone interact. energy: -0.606 local terms energy: -110.481984 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -246.484239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.484239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.858471 (E_RNA) where: Base-Base interactions energy: -149.664 where: short stacking energy: -83.751 Base-Backbone interact. energy: -0.047 local terms energy: -97.147953 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -266.043642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.043642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.043642 (E_RNA) where: Base-Base interactions energy: -160.282 where: short stacking energy: -94.306 Base-Backbone interact. energy: -0.024 local terms energy: -105.737915 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -28.907 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: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -228.067166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.067166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.122522 (E_RNA) where: Base-Base interactions energy: -132.341 where: short stacking energy: -74.440 Base-Backbone interact. energy: -0.247 local terms energy: -95.534757 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -263.269146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.269146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.345524 (E_RNA) where: Base-Base interactions energy: -164.003 where: short stacking energy: -92.073 Base-Backbone interact. energy: -0.159 local terms energy: -99.184427 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -220.335577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.335577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.365531 (E_RNA) where: Base-Base interactions energy: -132.877 where: short stacking energy: -73.100 Base-Backbone interact. energy: -0.175 local terms energy: -87.313555 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -17.749 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: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -223.874033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.874033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.874033 (E_RNA) where: Base-Base interactions energy: -136.934 where: short stacking energy: -78.251 Base-Backbone interact. energy: 0.212 local terms energy: -87.152061 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -12.670 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: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -204.603766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.603766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.628988 (E_RNA) where: Base-Base interactions energy: -121.861 where: short stacking energy: -52.459 Base-Backbone interact. energy: -0.227 local terms energy: -82.540709 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -15.168 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: 475 Temperature: 1.300000 Total energy: -190.442983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.442983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.680955 (E_RNA) where: Base-Base interactions energy: -116.473 where: short stacking energy: -58.960 Base-Backbone interact. energy: 0.584 local terms energy: -76.792712 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -196.009994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.009994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.275653 (E_RNA) where: Base-Base interactions energy: -107.913 where: short stacking energy: -55.131 Base-Backbone interact. energy: -0.133 local terms energy: -88.229344 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -14.698 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -278.776381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.776381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.080470 (E_RNA) where: Base-Base interactions energy: -177.053 where: short stacking energy: -101.979 Base-Backbone interact. energy: -0.034 local terms energy: -101.993373 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -269.710162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.710162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.775681 (E_RNA) where: Base-Base interactions energy: -156.226 where: short stacking energy: -95.423 Base-Backbone interact. energy: -1.311 local terms energy: -112.238599 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -257.418115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.418115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.444186 (E_RNA) where: Base-Base interactions energy: -163.623 where: short stacking energy: -94.065 Base-Backbone interact. energy: 1.348 local terms energy: -95.169569 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -23.793 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: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -249.075669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.075669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.153692 (E_RNA) where: Base-Base interactions energy: -150.389 where: short stacking energy: -91.603 Base-Backbone interact. energy: -0.265 local terms energy: -98.499626 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -222.831950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.831950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.848557 (E_RNA) where: Base-Base interactions energy: -133.960 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.125 local terms energy: -88.763069 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -205.338589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.338589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.338589 (E_RNA) where: Base-Base interactions energy: -119.592 where: short stacking energy: -46.123 Base-Backbone interact. energy: -0.243 local terms energy: -85.502956 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -9.659 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: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -215.482648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.482648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.504468 (E_RNA) where: Base-Base interactions energy: -133.128 where: short stacking energy: -73.146 Base-Backbone interact. energy: -0.157 local terms energy: -82.218883 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -18.501 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: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -200.150412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.150412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.150412 (E_RNA) where: Base-Base interactions energy: -118.622 where: short stacking energy: -51.895 Base-Backbone interact. energy: 0.234 local terms energy: -81.762937 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -16.307 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: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -194.840755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.840755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.846341 (E_RNA) where: Base-Base interactions energy: -110.763 where: short stacking energy: -52.902 Base-Backbone interact. energy: -0.140 local terms energy: -83.943317 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -9.778 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: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -170.405983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.405983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.068895 (E_RNA) where: Base-Base interactions energy: -104.233 where: short stacking energy: -61.066 Base-Backbone interact. energy: -0.192 local terms energy: -67.643313 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -274.573295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.573295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.623781 (E_RNA) where: Base-Base interactions energy: -168.132 where: short stacking energy: -92.262 Base-Backbone interact. energy: -0.366 local terms energy: -106.124937 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -256.867365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.867365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.947905 (E_RNA) where: Base-Base interactions energy: -155.091 where: short stacking energy: -78.829 Base-Backbone interact. energy: -0.720 local terms energy: -101.137121 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -269.653814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.653814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.815412 (E_RNA) where: Base-Base interactions energy: -167.141 where: short stacking energy: -98.963 Base-Backbone interact. energy: -0.000 local terms energy: -102.674260 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -29.638 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: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -247.066452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.066452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.066452 (E_RNA) where: Base-Base interactions energy: -155.629 where: short stacking energy: -79.780 Base-Backbone interact. energy: -0.826 local terms energy: -90.611411 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -20.649 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: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -229.814493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.814493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.188340 (E_RNA) where: Base-Base interactions energy: -136.143 where: short stacking energy: -71.895 Base-Backbone interact. energy: -0.058 local terms energy: -93.987592 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -201.952889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.952889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.295469 (E_RNA) where: Base-Base interactions energy: -114.640 where: short stacking energy: -61.953 Base-Backbone interact. energy: -0.073 local terms energy: -87.582204 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -13.888 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -202.705477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.705477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.705477 (E_RNA) where: Base-Base interactions energy: -129.628 where: short stacking energy: -68.523 Base-Backbone interact. energy: -0.026 local terms energy: -73.052279 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.000 (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: 477 Temperature: 1.250000 Total energy: -208.188721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.188721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.822240 (E_RNA) where: Base-Base interactions energy: -126.035 where: short stacking energy: -68.434 Base-Backbone interact. energy: -0.176 local terms energy: -82.610665 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -189.866653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.866653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.153118 (E_RNA) where: Base-Base interactions energy: -111.892 where: short stacking energy: -56.420 Base-Backbone interact. energy: -0.558 local terms energy: -77.703371 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -16.554 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: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -165.791331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.791331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.358884 (E_RNA) where: Base-Base interactions energy: -104.026 where: short stacking energy: -58.333 Base-Backbone interact. energy: -0.767 local terms energy: -69.565439 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 8.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -280.664488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.664488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.664488 (E_RNA) where: Base-Base interactions energy: -165.006 where: short stacking energy: -87.412 Base-Backbone interact. energy: -0.028 local terms energy: -115.629861 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -31.317 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: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -241.240012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.240012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.336920 (E_RNA) where: Base-Base interactions energy: -153.604 where: short stacking energy: -73.623 Base-Backbone interact. energy: -0.109 local terms energy: -87.623780 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -246.421679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.421679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.526529 (E_RNA) where: Base-Base interactions energy: -150.012 where: short stacking energy: -74.534 Base-Backbone interact. energy: -0.003 local terms energy: -96.511434 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -17.961 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: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -247.498794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.498794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.498794 (E_RNA) where: Base-Base interactions energy: -149.620 where: short stacking energy: -84.725 Base-Backbone interact. energy: -0.217 local terms energy: -97.661587 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -26.420 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: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -237.863343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.863343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.013443 (E_RNA) where: Base-Base interactions energy: -135.510 where: short stacking energy: -74.713 Base-Backbone interact. energy: -0.077 local terms energy: -102.426058 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -216.575153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.575153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.645582 (E_RNA) where: Base-Base interactions energy: -123.960 where: short stacking energy: -65.649 Base-Backbone interact. energy: -0.273 local terms energy: -92.412275 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -198.400327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.400327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.740400 (E_RNA) where: Base-Base interactions energy: -115.693 where: short stacking energy: -61.729 Base-Backbone interact. energy: 2.044 local terms energy: -85.091173 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -205.780925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.780925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.826173 (E_RNA) where: Base-Base interactions energy: -117.137 where: short stacking energy: -56.697 Base-Backbone interact. energy: -0.248 local terms energy: -88.440725 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -19.153 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: 478 Temperature: 1.300000 Total energy: -181.056022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.056022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.135273 (E_RNA) where: Base-Base interactions energy: -115.494 where: short stacking energy: -58.531 Base-Backbone interact. energy: -0.070 local terms energy: -65.570776 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -6.899 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -10.402 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: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -180.823225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.823225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.905296 (E_RNA) where: Base-Base interactions energy: -117.954 where: short stacking energy: -54.134 Base-Backbone interact. energy: -2.309 local terms energy: -62.641884 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -11.637 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -283.279689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.279689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.748477 (E_RNA) where: Base-Base interactions energy: -170.709 where: short stacking energy: -97.471 Base-Backbone interact. energy: -0.001 local terms energy: -113.038578 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -269.639143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.639143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.886567 (E_RNA) where: Base-Base interactions energy: -161.083 where: short stacking energy: -97.671 Base-Backbone interact. energy: -0.400 local terms energy: -108.403530 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -223.015863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.015863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.089319 (E_RNA) where: Base-Base interactions energy: -139.013 where: short stacking energy: -70.522 Base-Backbone interact. energy: 0.909 local terms energy: -84.985302 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -241.493335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.493335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.493335 (E_RNA) where: Base-Base interactions energy: -147.677 where: short stacking energy: -69.613 Base-Backbone interact. energy: -0.277 local terms energy: -93.539285 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -14.436 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: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -250.045107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.045107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.373134 (E_RNA) where: Base-Base interactions energy: -157.110 where: short stacking energy: -77.464 Base-Backbone interact. energy: -0.070 local terms energy: -93.192805 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -232.289030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.289030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.490358 (E_RNA) where: Base-Base interactions energy: -145.911 where: short stacking energy: -69.746 Base-Backbone interact. energy: 0.392 local terms energy: -86.972100 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -213.497460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.497460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.510152 (E_RNA) where: Base-Base interactions energy: -135.802 where: short stacking energy: -65.550 Base-Backbone interact. energy: 1.395 local terms energy: -79.103587 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -16.210 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: 479 Temperature: 1.250000 Total energy: -206.636725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.636725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.650293 (E_RNA) where: Base-Base interactions energy: -127.486 where: short stacking energy: -66.761 Base-Backbone interact. energy: -0.824 local terms energy: -78.340572 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -15.803 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: 479 Temperature: 1.300000 Total energy: -189.298950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.298950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.433215 (E_RNA) where: Base-Base interactions energy: -119.036 where: short stacking energy: -58.123 Base-Backbone interact. energy: -0.099 local terms energy: -71.298226 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 1.134 (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: 479 Temperature: 1.350000 Total energy: -191.887370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.887370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.122296 (E_RNA) where: Base-Base interactions energy: -120.158 where: short stacking energy: -58.836 Base-Backbone interact. energy: -0.856 local terms energy: -71.108393 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -9.281 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: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -290.625227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.625227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.625249 (E_RNA) where: Base-Base interactions energy: -179.678 where: short stacking energy: -102.381 Base-Backbone interact. energy: -0.001 local terms energy: -110.945704 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -29.094 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: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -268.608571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.608571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.640489 (E_RNA) where: Base-Base interactions energy: -166.938 where: short stacking energy: -101.012 Base-Backbone interact. energy: -0.111 local terms energy: -101.591767 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -26.865 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: 480 Temperature: 1.000000 Total energy: -249.368405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.368405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.384889 (E_RNA) where: Base-Base interactions energy: -146.908 where: short stacking energy: -86.655 Base-Backbone interact. energy: -0.153 local terms energy: -102.323866 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -22.348 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: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -248.531305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.531305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.561766 (E_RNA) where: Base-Base interactions energy: -148.843 where: short stacking energy: -87.519 Base-Backbone interact. energy: 1.224 local terms energy: -100.942424 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -229.620610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.620610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.620610 (E_RNA) where: Base-Base interactions energy: -141.805 where: short stacking energy: -78.573 Base-Backbone interact. energy: 0.038 local terms energy: -87.853638 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -15.200 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: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -214.678747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.678747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.680869 (E_RNA) where: Base-Base interactions energy: -133.068 where: short stacking energy: -68.144 Base-Backbone interact. energy: -0.162 local terms energy: -81.450404 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -20.014 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: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -217.201930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.201930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.342863 (E_RNA) where: Base-Base interactions energy: -124.906 where: short stacking energy: -61.218 Base-Backbone interact. energy: -0.032 local terms energy: -92.405210 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -197.715988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.715988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.725816 (E_RNA) where: Base-Base interactions energy: -111.264 where: short stacking energy: -49.036 Base-Backbone interact. energy: 0.146 local terms energy: -86.607391 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -9.394 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: 480 Temperature: 1.300000 Total energy: -171.642098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.642098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.642098 (E_RNA) where: Base-Base interactions energy: -94.589 where: short stacking energy: -42.413 Base-Backbone interact. energy: -0.165 local terms energy: -76.887806 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -3.980 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -184.093403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.093403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.321179 (E_RNA) where: Base-Base interactions energy: -116.468 where: short stacking energy: -58.918 Base-Backbone interact. energy: -0.507 local terms energy: -67.345969 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -10.624 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -13.949 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -290.820787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.820787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.146503 (E_RNA) where: Base-Base interactions energy: -173.177 where: short stacking energy: -106.778 Base-Backbone interact. energy: -0.007 local terms energy: -117.962074 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -256.526497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.526497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.681858 (E_RNA) where: Base-Base interactions energy: -153.353 where: short stacking energy: -89.766 Base-Backbone interact. energy: -0.173 local terms energy: -103.155536 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -22.567 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: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -269.268825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.268825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.384722 (E_RNA) where: Base-Base interactions energy: -165.263 where: short stacking energy: -97.276 Base-Backbone interact. energy: -0.105 local terms energy: -104.016507 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -31.170 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: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -236.471779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.471779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.674182 (E_RNA) where: Base-Base interactions energy: -137.983 where: short stacking energy: -74.498 Base-Backbone interact. energy: -0.111 local terms energy: -98.580133 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -22.501 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: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -212.138647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.138647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.683161 (E_RNA) where: Base-Base interactions energy: -125.459 where: short stacking energy: -68.516 Base-Backbone interact. energy: -0.029 local terms energy: -88.195592 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -197.858996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.858996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.955533 (E_RNA) where: Base-Base interactions energy: -117.140 where: short stacking energy: -59.855 Base-Backbone interact. energy: -0.323 local terms energy: -80.491577 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -11.561 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: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -221.328030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.328030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.349383 (E_RNA) where: Base-Base interactions energy: -139.442 where: short stacking energy: -76.372 Base-Backbone interact. energy: -0.080 local terms energy: -81.828134 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -193.457201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.457201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.712473 (E_RNA) where: Base-Base interactions energy: -115.839 where: short stacking energy: -62.550 Base-Backbone interact. energy: -0.212 local terms energy: -78.660844 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -8.455 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -192.012802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.012802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.496562 (E_RNA) where: Base-Base interactions energy: -111.428 where: short stacking energy: -59.004 Base-Backbone interact. energy: 0.227 local terms energy: -81.295270 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -183.036576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.036576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.117418 (E_RNA) where: Base-Base interactions energy: -118.696 where: short stacking energy: -62.979 Base-Backbone interact. energy: -0.686 local terms energy: -63.735115 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -9.361 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -12.075 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: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -278.334112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.334112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.415703 (E_RNA) where: Base-Base interactions energy: -171.445 where: short stacking energy: -105.521 Base-Backbone interact. energy: -0.001 local terms energy: -106.970004 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -240.044939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.044939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.233252 (E_RNA) where: Base-Base interactions energy: -149.536 where: short stacking energy: -82.755 Base-Backbone interact. energy: -0.425 local terms energy: -90.271710 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -240.236184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.236184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.687170 (E_RNA) where: Base-Base interactions energy: -149.369 where: short stacking energy: -80.484 Base-Backbone interact. energy: 0.396 local terms energy: -91.713646 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -259.461284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.461284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.499212 (E_RNA) where: Base-Base interactions energy: -152.299 where: short stacking energy: -93.123 Base-Backbone interact. energy: -0.076 local terms energy: -107.124216 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -199.232183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.232183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.370273 (E_RNA) where: Base-Base interactions energy: -121.754 where: short stacking energy: -61.747 Base-Backbone interact. energy: -0.315 local terms energy: -77.300775 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -5.018 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -210.027001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.027001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.604244 (E_RNA) where: Base-Base interactions energy: -124.626 where: short stacking energy: -63.803 Base-Backbone interact. energy: -0.697 local terms energy: -88.282102 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -183.055048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.055048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.200337 (E_RNA) where: Base-Base interactions energy: -112.999 where: short stacking energy: -44.492 Base-Backbone interact. energy: 1.478 local terms energy: -71.679085 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -7.853 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: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -219.286395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.286395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.317573 (E_RNA) where: Base-Base interactions energy: -127.485 where: short stacking energy: -67.456 Base-Backbone interact. energy: -0.098 local terms energy: -91.734674 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -18.497 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: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -183.588625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.588625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.643711 (E_RNA) where: Base-Base interactions energy: -108.203 where: short stacking energy: -58.471 Base-Backbone interact. energy: -0.147 local terms energy: -75.293892 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -16.891 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: 482 Temperature: 1.350000 Total energy: -162.939759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.939759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.974563 (E_RNA) where: Base-Base interactions energy: -98.854 where: short stacking energy: -46.499 Base-Backbone interact. energy: 1.051 local terms energy: -65.171641 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -4.501 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) out arg RESULTS//1/G15.1-30-b7272514_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -264.870355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.870355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.870355 (E_RNA) where: Base-Base interactions energy: -163.770 where: short stacking energy: -94.593 Base-Backbone interact. energy: -0.573 local terms energy: -100.527339 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -26.395 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: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -248.201586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.201586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.201586 (E_RNA) where: Base-Base interactions energy: -147.195 where: short stacking energy: -82.977 Base-Backbone interact. energy: -0.025 local terms energy: -100.981385 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -22.805 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: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -231.623244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.623244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.631577 (E_RNA) where: Base-Base interactions energy: -138.012 where: short stacking energy: -77.859 Base-Backbone interact. energy: -0.609 local terms energy: -93.010648 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -21.979 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: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -252.629200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.629200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.645136 (E_RNA) where: Base-Base interactions energy: -150.936 where: short stacking energy: -87.213 Base-Backbone interact. energy: -0.306 local terms energy: -101.402609 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -26.611 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: 483 Temperature: 1.100000 Total energy: -213.575969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.575969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.099580 (E_RNA) where: Base-Base interactions energy: -130.485 where: short stacking energy: -69.167 Base-Backbone interact. energy: -0.093 local terms energy: -86.521510 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -223.338642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.338642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.467693 (E_RNA) where: Base-Base interactions energy: -134.734 where: short stacking energy: -75.187 Base-Backbone interact. energy: 0.565 local terms energy: -89.298891 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -16.539 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -207.228057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.228057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.228057 (E_RNA) where: Base-Base interactions energy: -126.944 where: short stacking energy: -69.699 Base-Backbone interact. energy: -0.481 local terms energy: -79.803483 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -19.584 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: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -201.910089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.910089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.910089 (E_RNA) where: Base-Base interactions energy: -129.943 where: short stacking energy: -70.670 Base-Backbone interact. energy: -0.106 local terms energy: -71.860420 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -15.913 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: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -172.864361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.864361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.005265 (E_RNA) where: Base-Base interactions energy: -102.663 where: short stacking energy: -50.406 Base-Backbone interact. energy: -0.824 local terms energy: -69.517845 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -14.052 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: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -176.763235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.763235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.794579 (E_RNA) where: Base-Base interactions energy: -112.527 where: short stacking energy: -50.510 Base-Backbone interact. energy: -0.343 local terms energy: -63.924115 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -4.256 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONEDONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -262.728411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.728411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.753066 (E_RNA) where: Base-Base interactions energy: -150.993 where: short stacking energy: -94.099 Base-Backbone interact. energy: -1.846 local terms energy: -109.913414 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -261.611868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.611868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.721382 (E_RNA) where: Base-Base interactions energy: -159.903 where: short stacking energy: -98.192 Base-Backbone interact. energy: -0.100 local terms energy: -101.718246 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -262.058788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.058788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.058788 (E_RNA) where: Base-Base interactions energy: -160.410 where: short stacking energy: -95.420 Base-Backbone interact. energy: -0.030 local terms energy: -101.618641 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -29.593 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: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -224.824548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.824548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.824548 (E_RNA) where: Base-Base interactions energy: -140.947 where: short stacking energy: -77.762 Base-Backbone interact. energy: -0.036 local terms energy: -83.841504 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -16.219 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: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -207.999585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.999585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.845536 (E_RNA) where: Base-Base interactions energy: -130.332 where: short stacking energy: -70.829 Base-Backbone interact. energy: -0.102 local terms energy: -81.411185 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -224.609874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.609874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.675664 (E_RNA) where: Base-Base interactions energy: -130.454 where: short stacking energy: -68.629 Base-Backbone interact. energy: -0.237 local terms energy: -93.984327 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -23.969 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: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -205.872062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.872062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.872062 (E_RNA) where: Base-Base interactions energy: -127.085 where: short stacking energy: -56.258 Base-Backbone interact. energy: -0.714 local terms energy: -78.073551 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -9.401 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -11.869 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: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -204.831680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.831680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.074191 (E_RNA) where: Base-Base interactions energy: -114.495 where: short stacking energy: -54.628 Base-Backbone interact. energy: -0.734 local terms energy: -89.845562 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -187.380156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.380156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.390498 (E_RNA) where: Base-Base interactions energy: -111.282 where: short stacking energy: -58.656 Base-Backbone interact. energy: 0.676 local terms energy: -79.784676 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -13.233 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -143.024751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.024751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.728451 (E_RNA) where: Base-Base interactions energy: -84.708 where: short stacking energy: -36.506 Base-Backbone interact. energy: -0.894 local terms energy: -58.125606 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: 3.119 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)